REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cql_1_B DATA FIRST_RESID 1 DATA SEQUENCE GIEKIISRSM FDQMLKHRNN PAcPAKGFYT YDAFIAAAKS FPSFGTTGST DATA SEQUENCE DVRKREIAAF LGQTSHETTG GWPSAPDGPY AWGYcFLKER NPSSNYcAPS DATA SEQUENCE PRYPcAPGKS YYGRGPIQLS WNYNYGPCGE ALRVNLLGNP DLVATDRVIS DATA SEQUENCE FKTALWFWMT PQAPKPSCHD VITGRWQPSA ADTAAGRLPG YGVITNIING DATA SEQUENCE GLEcGKGPNP QVADRIGFFR RYCGILGVGT GNNLDcYNQR PFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 1 G C 0.000 174.857 174.900 -0.071 0.000 0.946 1 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 2 I N -1.082 119.427 120.570 -0.102 0.000 2.850 2 I HA -0.022 4.133 4.170 -0.025 0.000 0.266 2 I C 2.229 178.317 176.117 -0.049 0.000 1.257 2 I CA 1.931 63.175 61.300 -0.093 0.000 1.465 2 I CB -0.124 37.794 38.000 -0.135 0.000 1.091 2 I HN 0.564 nan 8.210 nan 0.000 0.467 3 E N 3.063 123.226 120.200 -0.062 0.000 2.265 3 E HA -0.255 4.080 4.350 -0.025 0.000 0.196 3 E C 1.532 178.162 176.600 0.050 0.000 0.996 3 E CA 1.336 57.755 56.400 0.033 0.000 0.832 3 E CB -0.496 29.212 29.700 0.013 0.000 0.756 3 E HN 0.658 nan 8.360 nan 0.000 0.491 4 K N 0.103 120.510 120.400 0.012 0.000 2.288 4 K HA 0.078 4.383 4.320 -0.025 0.000 0.201 4 K C 2.126 178.738 176.600 0.019 0.000 1.048 4 K CA 1.055 57.349 56.287 0.011 0.000 0.956 4 K CB 0.134 32.632 32.500 -0.003 0.000 0.746 4 K HN 0.229 nan 8.250 nan 0.000 0.461 5 I N -0.166 120.420 120.570 0.026 0.000 3.039 5 I HA 0.063 4.218 4.170 -0.025 0.000 0.270 5 I C 0.748 176.905 176.117 0.067 0.000 1.150 5 I CA 0.098 61.418 61.300 0.034 0.000 1.448 5 I CB 0.684 38.696 38.000 0.018 0.000 1.197 5 I HN -0.014 nan 8.210 nan 0.000 0.450 6 I N 1.755 122.392 120.570 0.111 0.000 2.405 6 I HA 0.224 4.379 4.170 -0.025 0.000 0.280 6 I C 0.557 176.808 176.117 0.223 0.000 1.027 6 I CA -0.390 61.019 61.300 0.180 0.000 1.161 6 I CB 0.727 38.901 38.000 0.289 0.000 1.300 6 I HN 0.087 nan 8.210 nan 0.000 0.463 7 S N 6.077 121.830 115.700 0.088 0.000 2.634 7 S HA 0.290 4.746 4.470 -0.025 0.000 0.261 7 S C 1.290 175.660 174.600 -0.384 0.000 1.271 7 S CA -0.432 57.744 58.200 -0.040 0.000 0.985 7 S CB 1.343 64.506 63.200 -0.062 0.000 0.968 7 S HN 0.842 nan 8.310 nan 0.000 0.568 8 R N 0.581 120.589 120.500 -0.819 0.000 2.091 8 R HA -0.135 4.190 4.340 -0.025 0.000 0.238 8 R C 2.416 178.466 176.300 -0.417 0.000 1.136 8 R CA 2.059 57.463 56.100 -1.160 0.000 0.959 8 R CB -0.895 28.921 30.300 -0.807 0.000 0.856 8 R HN 0.886 nan 8.270 nan 0.000 0.437 9 S N 0.327 115.883 115.700 -0.239 0.000 2.382 9 S HA -0.232 4.223 4.470 -0.025 0.000 0.228 9 S C 2.083 176.635 174.600 -0.080 0.000 1.027 9 S CA 1.353 59.480 58.200 -0.122 0.000 0.991 9 S CB -0.413 62.735 63.200 -0.088 0.000 0.823 9 S HN 0.469 nan 8.310 nan 0.000 0.469 10 M N 0.248 119.810 119.600 -0.064 0.000 2.099 10 M HA -0.002 4.464 4.480 -0.025 0.000 0.262 10 M C 2.016 178.306 176.300 -0.017 0.000 1.067 10 M CA 1.782 57.068 55.300 -0.024 0.000 1.124 10 M CB -0.366 32.239 32.600 0.009 0.000 1.353 10 M HN 0.369 nan 8.290 nan 0.000 0.410 11 F N 1.557 121.416 119.950 -0.151 0.000 2.091 11 F HA -0.326 4.186 4.527 -0.026 0.000 0.299 11 F C 1.759 177.456 175.800 -0.173 0.000 1.103 11 F CA 2.325 60.236 58.000 -0.147 0.000 1.228 11 F CB -0.437 38.543 39.000 -0.034 0.000 0.984 11 F HN 0.259 nan 8.300 nan 0.000 0.477 12 D N -0.283 120.141 120.400 0.039 0.000 2.178 12 D HA -0.206 4.419 4.640 -0.025 0.000 0.202 12 D C 2.166 178.382 176.300 -0.141 0.000 0.974 12 D CA 1.171 55.138 54.000 -0.055 0.000 0.841 12 D CB -0.488 40.303 40.800 -0.014 0.000 0.953 12 D HN 0.514 nan 8.370 nan 0.000 0.478 13 Q N -0.160 119.570 119.800 -0.115 0.000 2.046 13 Q HA -0.110 4.215 4.340 -0.025 0.000 0.200 13 Q C 2.189 178.124 176.000 -0.108 0.000 0.975 13 Q CA 0.918 56.659 55.803 -0.103 0.000 0.836 13 Q CB 0.008 28.711 28.738 -0.058 0.000 0.896 13 Q HN 0.225 nan 8.270 nan 0.000 0.428 14 M N 0.224 119.735 119.600 -0.148 0.000 2.080 14 M HA -0.148 4.317 4.480 -0.025 0.000 0.260 14 M C 0.932 177.154 176.300 -0.130 0.000 1.068 14 M CA 1.253 56.471 55.300 -0.138 0.000 1.109 14 M CB 0.058 32.354 32.600 -0.507 0.000 1.342 14 M HN 0.180 nan 8.290 nan 0.000 0.405 15 L N 1.215 122.228 121.223 -0.349 0.000 3.029 15 L HA 0.133 4.458 4.340 -0.025 0.000 0.231 15 L C 1.267 177.979 176.870 -0.263 0.000 1.327 15 L CA -0.328 54.314 54.840 -0.330 0.000 1.166 15 L CB -0.453 41.214 42.059 -0.653 0.000 1.532 15 L HN 0.299 nan 8.230 nan 0.000 0.473 16 K N -1.971 118.258 120.400 -0.286 0.000 2.432 16 K HA -0.041 4.265 4.320 -0.025 0.000 0.196 16 K C 0.951 177.169 176.600 -0.637 0.000 1.038 16 K CA 0.870 56.903 56.287 -0.423 0.000 0.986 16 K CB 0.114 32.336 32.500 -0.464 0.000 0.782 16 K HN 0.389 nan 8.250 nan 0.000 0.485 17 H N 0.858 119.689 119.070 -0.398 0.000 2.784 17 H HA 0.168 4.709 4.556 -0.025 0.000 0.273 17 H C 1.303 176.406 175.328 -0.375 0.000 1.112 17 H CA -0.008 55.660 56.048 -0.634 0.000 1.162 17 H CB 0.572 29.330 29.762 -1.673 0.000 1.586 17 H HN 0.350 nan 8.280 nan 0.000 0.548 18 R N 0.486 120.942 120.500 -0.072 0.000 2.152 18 R HA -0.044 4.281 4.340 -0.025 0.000 0.232 18 R C 0.209 176.580 176.300 0.118 0.000 1.117 18 R CA 1.187 57.345 56.100 0.096 0.000 0.981 18 R CB -0.030 30.374 30.300 0.173 0.000 0.870 18 R HN -0.037 nan 8.270 nan 0.000 0.451 19 N N 1.127 119.867 118.700 0.067 0.000 2.251 19 N HA -0.004 4.721 4.740 -0.025 0.000 0.217 19 N C -0.610 174.949 175.510 0.083 0.000 1.124 19 N CA -0.096 53.004 53.050 0.082 0.000 0.843 19 N CB 0.005 38.538 38.487 0.076 0.000 1.024 19 N HN 0.292 nan 8.380 nan 0.000 0.501 20 N N 2.113 120.871 118.700 0.096 0.000 2.454 20 N HA 0.008 4.733 4.740 -0.025 0.000 0.254 20 N C -1.659 173.946 175.510 0.158 0.000 1.228 20 N CA -0.960 52.186 53.050 0.161 0.000 0.900 20 N CB 1.607 40.246 38.487 0.254 0.000 1.089 20 N HN -0.092 nan 8.380 nan 0.000 0.449 21 P HA -0.105 nan 4.420 nan 0.000 0.218 21 P C 0.505 177.856 177.300 0.085 0.000 1.146 21 P CA 1.189 64.344 63.100 0.093 0.000 0.813 21 P CB 0.096 31.845 31.700 0.081 0.000 0.778 22 A N -1.957 120.950 122.820 0.145 0.000 2.167 22 A HA -0.030 4.275 4.320 -0.025 0.000 0.214 22 A C 0.925 178.556 177.584 0.078 0.000 1.151 22 A CA 0.368 52.473 52.037 0.113 0.000 0.735 22 A CB -1.010 18.078 19.000 0.146 0.000 0.802 22 A HN 0.200 nan 8.150 nan 0.000 0.467 23 c N 1.557 120.217 118.600 0.099 0.000 2.303 23 c HA 0.349 4.904 4.570 -0.025 0.000 0.341 23 c C -0.810 173.181 174.090 -0.167 0.000 1.244 23 c CA -0.926 55.392 56.329 -0.019 0.000 1.765 23 c CB 0.611 43.203 42.510 0.137 0.000 2.379 23 c HN 0.458 nan 8.230 nan 0.000 0.530 24 P HA -0.069 nan 4.420 nan 0.000 0.225 24 P C 0.976 178.140 177.300 -0.228 0.000 1.148 24 P CA 1.154 64.058 63.100 -0.327 0.000 0.779 24 P CB 0.194 31.615 31.700 -0.466 0.000 0.780 25 A N -0.212 122.495 122.820 -0.189 0.000 2.251 25 A HA 0.020 4.325 4.320 -0.025 0.000 0.209 25 A C 1.153 178.744 177.584 0.011 0.000 1.187 25 A CA -0.304 51.662 52.037 -0.118 0.000 0.823 25 A CB -0.936 18.038 19.000 -0.042 0.000 0.846 25 A HN 0.102 nan 8.150 nan 0.000 0.486 26 K N 0.379 120.797 120.400 0.029 0.000 2.511 26 K HA 0.111 4.416 4.320 -0.025 0.000 0.277 26 K C 1.153 177.810 176.600 0.094 0.000 1.025 26 K CA 1.132 57.467 56.287 0.079 0.000 1.112 26 K CB -0.321 32.210 32.500 0.053 0.000 0.859 26 K HN 0.870 nan 8.250 nan 0.000 0.485 27 G N 3.969 112.847 108.800 0.130 0.000 2.225 27 G HA2 -0.331 3.614 3.960 -0.025 0.000 0.254 27 G HA3 -0.331 3.614 3.960 -0.025 0.000 0.254 27 G C 0.436 175.428 174.900 0.153 0.000 0.988 27 G CA 0.338 45.513 45.100 0.126 0.000 0.625 27 G HN 0.689 nan 8.290 nan 0.000 0.527 28 F N 0.846 120.776 119.950 -0.033 0.000 2.179 28 F HA 0.440 4.953 4.527 -0.022 0.000 0.292 28 F C 1.065 176.866 175.800 0.002 0.000 1.089 28 F CA 0.338 58.264 58.000 -0.124 0.000 1.295 28 F CB 0.127 38.896 39.000 -0.385 0.000 1.041 28 F HN 0.113 nan 8.300 nan 0.000 0.487 29 Y N 1.583 122.061 120.300 0.296 0.000 2.452 29 Y HA 0.335 4.869 4.550 -0.026 0.000 0.348 29 Y C 0.578 176.704 175.900 0.377 0.000 0.985 29 Y CA -0.918 57.405 58.100 0.371 0.000 1.214 29 Y CB 0.029 38.797 38.460 0.513 0.000 1.136 29 Y HN -0.046 nan 8.280 nan 0.000 0.523 30 T N -0.795 114.051 114.554 0.487 0.000 2.912 30 T HA 0.195 4.530 4.350 -0.025 0.000 0.288 30 T C 0.547 175.263 174.700 0.027 0.000 1.030 30 T CA -0.716 61.547 62.100 0.272 0.000 1.020 30 T CB 1.027 69.961 68.868 0.110 0.000 1.056 30 T HN 0.549 nan 8.240 nan 0.000 0.480 31 Y N 1.710 121.784 120.300 -0.378 0.000 2.165 31 Y HA -0.150 4.385 4.550 -0.025 0.000 0.286 31 Y C 1.813 177.430 175.900 -0.471 0.000 1.155 31 Y CA 2.146 59.700 58.100 -0.910 0.000 1.164 31 Y CB -0.500 37.539 38.460 -0.701 0.000 0.978 31 Y HN 0.742 nan 8.280 nan 0.000 0.513 32 D N -0.013 120.236 120.400 -0.253 0.000 2.123 32 D HA -0.195 4.431 4.640 -0.025 0.000 0.196 32 D C 2.286 178.414 176.300 -0.286 0.000 0.992 32 D CA 1.585 55.426 54.000 -0.265 0.000 0.833 32 D CB -0.620 40.119 40.800 -0.102 0.000 0.954 32 D HN 0.485 nan 8.370 nan 0.000 0.455 33 A N 0.285 122.989 122.820 -0.194 0.000 1.898 33 A HA -0.144 4.161 4.320 -0.025 0.000 0.216 33 A C 2.059 179.459 177.584 -0.307 0.000 1.181 33 A CA 0.812 52.782 52.037 -0.111 0.000 0.620 33 A CB -0.867 18.203 19.000 0.118 0.000 0.819 33 A HN 0.213 nan 8.150 nan 0.000 0.442 34 F N 1.173 120.532 119.950 -0.984 0.000 2.069 34 F HA -0.204 4.307 4.527 -0.026 0.000 0.298 34 F C 1.987 177.362 175.800 -0.709 0.000 1.113 34 F CA 1.446 58.661 58.000 -1.307 0.000 1.214 34 F CB -0.336 37.846 39.000 -1.363 0.000 0.978 34 F HN 0.149 nan 8.300 nan 0.000 0.474 35 I N 0.780 120.821 120.570 -0.883 0.000 2.226 35 I HA -0.263 3.892 4.170 -0.025 0.000 0.245 35 I C 2.748 178.581 176.117 -0.474 0.000 1.100 35 I CA 1.507 62.334 61.300 -0.788 0.000 1.374 35 I CB -2.163 35.361 38.000 -0.793 0.000 1.057 35 I HN 0.246 nan 8.210 nan 0.000 0.413 36 A N 0.844 123.454 122.820 -0.350 0.000 1.902 36 A HA -0.120 4.185 4.320 -0.025 0.000 0.217 36 A C 2.566 180.065 177.584 -0.142 0.000 1.181 36 A CA 2.025 53.941 52.037 -0.202 0.000 0.623 36 A CB -0.769 18.148 19.000 -0.137 0.000 0.818 36 A HN 0.420 nan 8.150 nan 0.000 0.443 37 A N -0.224 122.520 122.820 -0.126 0.000 1.930 37 A HA 0.196 4.501 4.320 -0.025 0.000 0.217 37 A C 2.457 180.052 177.584 0.020 0.000 1.175 37 A CA 1.909 53.957 52.037 0.018 0.000 0.627 37 A CB -0.921 18.162 19.000 0.139 0.000 0.815 37 A HN 1.071 nan 8.150 nan 0.000 0.443 38 A N -0.120 122.582 122.820 -0.197 0.000 2.019 38 A HA -0.128 4.177 4.320 -0.025 0.000 0.219 38 A C 2.013 179.567 177.584 -0.050 0.000 1.164 38 A CA 1.616 53.550 52.037 -0.171 0.000 0.644 38 A CB -0.406 18.356 19.000 -0.396 0.000 0.805 38 A HN 0.552 nan 8.150 nan 0.000 0.449 39 K N 0.036 120.370 120.400 -0.109 0.000 2.211 39 K HA -0.078 4.227 4.320 -0.025 0.000 0.204 39 K C 1.797 178.336 176.600 -0.101 0.000 1.047 39 K CA 1.450 57.679 56.287 -0.096 0.000 0.935 39 K CB -0.140 32.293 32.500 -0.112 0.000 0.728 39 K HN 0.407 nan 8.250 nan 0.000 0.452 40 S N 0.012 115.636 115.700 -0.126 0.000 2.562 40 S HA 0.057 4.513 4.470 -0.025 0.000 0.221 40 S C 0.013 174.217 174.600 -0.661 0.000 0.975 40 S CA 0.447 58.435 58.200 -0.354 0.000 0.918 40 S CB 0.112 63.067 63.200 -0.408 0.000 0.772 40 S HN 0.139 nan 8.310 nan 0.000 0.531 41 F N 1.322 121.242 119.950 -0.050 0.000 2.584 41 F HA 0.346 4.857 4.527 -0.026 0.000 0.328 41 F C -1.977 173.813 175.800 -0.017 0.000 1.407 41 F CA -2.110 55.867 58.000 -0.038 0.000 1.145 41 F CB 1.171 40.130 39.000 -0.068 0.000 1.440 41 F HN -0.051 nan 8.300 nan 0.000 0.580 42 P HA -0.161 nan 4.420 nan 0.000 0.222 42 P C 1.458 178.796 177.300 0.063 0.000 1.147 42 P CA 1.334 64.456 63.100 0.038 0.000 0.790 42 P CB 0.154 31.850 31.700 -0.007 0.000 0.780 43 S N -1.624 114.119 115.700 0.072 0.000 2.527 43 S HA -0.024 4.431 4.470 -0.025 0.000 0.222 43 S C 0.583 175.252 174.600 0.114 0.000 0.985 43 S CA -0.551 57.694 58.200 0.075 0.000 0.921 43 S CB -1.312 61.921 63.200 0.055 0.000 0.772 43 S HN 0.008 nan 8.310 nan 0.000 0.529 44 F N 3.658 123.584 119.950 -0.040 0.000 2.571 44 F HA 0.456 4.969 4.527 -0.023 0.000 0.384 44 F C 1.397 177.220 175.800 0.037 0.000 1.058 44 F CA 0.536 58.538 58.000 0.003 0.000 1.200 44 F CB -0.200 38.745 39.000 -0.092 0.000 1.077 44 F HN 0.348 nan 8.300 nan 0.000 0.558 45 G N 3.678 112.147 108.800 -0.551 0.000 2.155 45 G HA2 -0.331 3.614 3.960 -0.025 0.000 0.257 45 G HA3 -0.331 3.614 3.960 -0.025 0.000 0.257 45 G C 0.584 175.390 174.900 -0.157 0.000 0.983 45 G CA 0.755 45.571 45.100 -0.472 0.000 0.676 45 G HN 1.407 nan 8.290 nan 0.000 0.528 46 T N -3.358 111.169 114.554 -0.045 0.000 3.209 46 T HA 0.488 4.824 4.350 -0.025 0.000 0.295 46 T C 0.357 175.084 174.700 0.044 0.000 0.977 46 T CA 0.794 62.894 62.100 0.001 0.000 0.922 46 T CB 0.881 69.753 68.868 0.007 0.000 1.152 46 T HN 0.318 nan 8.240 nan 0.000 0.527 47 T N 2.240 116.842 114.554 0.079 0.000 2.758 47 T HA 0.681 5.016 4.350 -0.025 0.000 0.285 47 T C 0.631 175.358 174.700 0.045 0.000 0.981 47 T CA 0.338 62.495 62.100 0.096 0.000 0.965 47 T CB 0.865 69.852 68.868 0.199 0.000 0.927 47 T HN 0.959 nan 8.240 nan 0.000 0.448 48 G N 3.055 111.875 108.800 0.034 0.000 2.627 48 G HA2 -0.096 3.849 3.960 -0.025 0.000 0.214 48 G HA3 -0.096 3.849 3.960 -0.025 0.000 0.214 48 G C 0.061 174.973 174.900 0.021 0.000 1.331 48 G CA -0.496 44.618 45.100 0.023 0.000 0.891 48 G HN 1.282 nan 8.290 nan 0.000 0.539 49 S N -1.271 114.441 115.700 0.020 0.000 2.596 49 S HA 0.462 4.917 4.470 -0.025 0.000 0.260 49 S C 1.614 176.225 174.600 0.018 0.000 1.336 49 S CA 1.105 59.315 58.200 0.018 0.000 0.993 49 S CB 1.094 64.305 63.200 0.019 0.000 0.923 49 S HN 1.436 nan 8.310 nan 0.000 0.567 50 T N 0.853 115.416 114.554 0.015 0.000 2.759 50 T HA -0.147 4.188 4.350 -0.025 0.000 0.269 50 T C 1.378 176.091 174.700 0.021 0.000 1.042 50 T CA 1.990 64.098 62.100 0.014 0.000 1.140 50 T CB -0.785 68.089 68.868 0.011 0.000 0.864 50 T HN 0.864 nan 8.240 nan 0.000 0.455 51 D N 0.490 120.905 120.400 0.024 0.000 2.104 51 D HA -0.106 4.519 4.640 -0.025 0.000 0.194 51 D C 2.041 178.370 176.300 0.049 0.000 0.994 51 D CA 0.962 54.981 54.000 0.032 0.000 0.830 51 D CB -0.205 40.612 40.800 0.029 0.000 0.959 51 D HN 0.152 nan 8.370 nan 0.000 0.452 52 V N 0.224 120.166 119.914 0.048 0.000 2.358 52 V HA -0.182 3.923 4.120 -0.025 0.000 0.246 52 V C 2.505 178.636 176.094 0.061 0.000 1.047 52 V CA 1.746 64.084 62.300 0.063 0.000 1.035 52 V CB -0.470 31.382 31.823 0.048 0.000 0.658 52 V HN 0.204 nan 8.190 nan 0.000 0.452 53 R N 0.108 120.626 120.500 0.030 0.000 2.083 53 R HA -0.195 4.130 4.340 -0.025 0.000 0.237 53 R C 2.419 178.721 176.300 0.003 0.000 1.137 53 R CA 1.711 57.808 56.100 -0.005 0.000 0.951 53 R CB -0.372 29.916 30.300 -0.019 0.000 0.851 53 R HN 0.489 nan 8.270 nan 0.000 0.434 54 K N 0.121 120.542 120.400 0.035 0.000 2.032 54 K HA -0.183 4.122 4.320 -0.025 0.000 0.209 54 K C 2.219 178.890 176.600 0.119 0.000 1.048 54 K CA 1.326 57.650 56.287 0.061 0.000 0.927 54 K CB -0.175 32.356 32.500 0.051 0.000 0.712 54 K HN 0.092 nan 8.250 nan 0.000 0.441 55 R N 1.426 122.013 120.500 0.145 0.000 2.096 55 R HA -0.195 4.130 4.340 -0.025 0.000 0.235 55 R C 2.194 178.708 176.300 0.356 0.000 1.127 55 R CA 1.762 58.020 56.100 0.263 0.000 0.968 55 R CB -0.004 30.451 30.300 0.258 0.000 0.861 55 R HN 0.262 nan 8.270 nan 0.000 0.440 56 E N 0.389 120.733 120.200 0.239 0.000 2.051 56 E HA -0.197 4.138 4.350 -0.025 0.000 0.192 56 E C 1.923 178.655 176.600 0.219 0.000 0.991 56 E CA 1.580 58.146 56.400 0.276 0.000 0.799 56 E CB -0.122 29.648 29.700 0.118 0.000 0.748 56 E HN 0.396 nan 8.360 nan 0.000 0.449 57 I N 1.140 121.754 120.570 0.073 0.000 2.163 57 I HA -0.297 3.858 4.170 -0.025 0.000 0.243 57 I C 2.608 178.918 176.117 0.322 0.000 1.085 57 I CA 1.189 62.591 61.300 0.169 0.000 1.347 57 I CB -0.399 37.672 38.000 0.119 0.000 1.044 57 I HN 0.231 nan 8.210 nan 0.000 0.408 58 A N 0.636 123.661 122.820 0.342 0.000 1.902 58 A HA -0.165 4.140 4.320 -0.025 0.000 0.217 58 A C 2.530 180.527 177.584 0.689 0.000 1.181 58 A CA 1.947 54.271 52.037 0.479 0.000 0.623 58 A CB -0.848 18.391 19.000 0.398 0.000 0.818 58 A HN 0.445 nan 8.150 nan 0.000 0.443 59 A N -1.288 121.932 122.820 0.666 0.000 1.898 59 A HA 0.020 4.325 4.320 -0.025 0.000 0.216 59 A C 2.053 179.868 177.584 0.386 0.000 1.181 59 A CA 1.499 53.840 52.037 0.506 0.000 0.620 59 A CB -0.691 18.613 19.000 0.507 0.000 0.819 59 A HN 0.689 nan 8.150 nan 0.000 0.442 60 F N 0.624 120.493 119.950 -0.135 0.000 2.102 60 F HA -0.121 4.390 4.527 -0.026 0.000 0.298 60 F C 1.853 177.607 175.800 -0.076 0.000 1.105 60 F CA 1.788 59.414 58.000 -0.624 0.000 1.239 60 F CB -0.237 38.371 39.000 -0.654 0.000 0.991 60 F HN 0.125 nan 8.300 nan 0.000 0.474 61 L N -0.212 121.106 121.223 0.159 0.000 2.141 61 L HA -0.064 4.261 4.340 -0.025 0.000 0.209 61 L C 2.747 179.808 176.870 0.319 0.000 1.094 61 L CA 1.035 55.925 54.840 0.083 0.000 0.763 61 L CB -1.430 40.577 42.059 -0.086 0.000 0.908 61 L HN 0.359 nan 8.230 nan 0.000 0.437 62 G N -0.938 108.176 108.800 0.524 0.000 2.421 62 G HA2 -0.223 3.722 3.960 -0.025 0.000 0.216 62 G HA3 -0.223 3.722 3.960 -0.025 0.000 0.216 62 G C 1.515 176.605 174.900 0.316 0.000 1.171 62 G CA 0.190 45.604 45.100 0.523 0.000 0.775 62 G HN 0.232 nan 8.290 nan 0.000 0.543 63 Q N 0.405 120.353 119.800 0.247 0.000 2.050 63 Q HA -0.116 4.209 4.340 -0.025 0.000 0.202 63 Q C 2.992 178.954 176.000 -0.064 0.000 0.980 63 Q CA 2.048 57.918 55.803 0.111 0.000 0.840 63 Q CB -1.078 27.722 28.738 0.104 0.000 0.898 63 Q HN 0.666 nan 8.270 nan 0.000 0.424 64 T N -1.608 112.784 114.554 -0.269 0.000 2.915 64 T HA -0.031 4.305 4.350 -0.025 0.000 0.269 64 T C 2.147 176.539 174.700 -0.512 0.000 1.071 64 T CA 1.391 63.217 62.100 -0.456 0.000 1.132 64 T CB -0.163 68.301 68.868 -0.673 0.000 0.878 64 T HN 0.016 nan 8.240 nan 0.000 0.479 65 S N 1.001 116.486 115.700 -0.358 0.000 2.368 65 S HA -0.104 4.352 4.470 -0.025 0.000 0.224 65 S C 1.822 175.939 174.600 -0.806 0.000 1.029 65 S CA 1.373 59.183 58.200 -0.651 0.000 0.988 65 S CB -0.562 62.083 63.200 -0.925 0.000 0.838 65 S HN 0.861 nan 8.310 nan 0.000 0.462 66 H N 1.877 120.632 119.070 -0.525 0.000 2.319 66 H HA -0.028 4.513 4.556 -0.025 0.000 0.299 66 H C 1.936 177.209 175.328 -0.092 0.000 1.092 66 H CA 1.811 57.823 56.048 -0.061 0.000 1.302 66 H CB -0.151 29.704 29.762 0.154 0.000 1.373 66 H HN 0.178 nan 8.280 nan 0.000 0.497 67 E N -0.417 119.583 120.200 -0.332 0.000 2.267 67 E HA -0.103 4.232 4.350 -0.025 0.000 0.197 67 E C 1.431 177.822 176.600 -0.349 0.000 0.998 67 E CA 1.631 57.824 56.400 -0.345 0.000 0.830 67 E CB -0.189 29.359 29.700 -0.253 0.000 0.751 67 E HN 0.775 nan 8.360 nan 0.000 0.491 68 T N -2.810 111.528 114.554 -0.360 0.000 3.200 68 T HA 0.123 4.458 4.350 -0.025 0.000 0.284 68 T C 0.589 175.272 174.700 -0.029 0.000 1.009 68 T CA -0.314 61.660 62.100 -0.210 0.000 0.907 68 T CB 0.276 68.905 68.868 -0.399 0.000 1.120 68 T HN -0.171 nan 8.240 nan 0.000 0.534 69 T N 1.088 115.592 114.554 -0.084 0.000 2.930 69 T HA 0.472 4.807 4.350 -0.025 0.000 0.306 69 T C 1.129 175.963 174.700 0.223 0.000 1.045 69 T CA 0.324 62.520 62.100 0.161 0.000 1.134 69 T CB 0.364 69.410 68.868 0.297 0.000 0.961 69 T HN 0.468 nan 8.240 nan 0.000 0.545 70 G N 2.992 112.088 108.800 0.493 0.000 3.899 70 G HA2 0.482 4.427 3.960 -0.025 0.000 0.293 70 G HA3 0.482 4.427 3.960 -0.025 0.000 0.293 70 G C 0.558 175.722 174.900 0.440 0.000 1.054 70 G CA -0.107 45.305 45.100 0.521 0.000 0.846 70 G HN 0.968 nan 8.290 nan 0.000 0.525 71 G N 0.130 109.150 108.800 0.368 0.000 2.539 71 G HA2 0.483 4.428 3.960 -0.025 0.000 0.258 71 G HA3 0.483 4.428 3.960 -0.025 0.000 0.258 71 G C -0.447 174.530 174.900 0.128 0.000 1.202 71 G CA -0.663 44.511 45.100 0.123 0.000 0.851 71 G HN 0.566 nan 8.290 nan 0.000 0.556 72 W N 0.385 121.481 121.300 -0.340 0.000 3.075 72 W HA 0.585 5.230 4.660 -0.025 0.000 0.334 72 W C -2.481 173.882 176.519 -0.259 0.000 1.243 72 W CA -2.072 55.114 57.345 -0.264 0.000 1.170 72 W CB 0.736 30.041 29.460 -0.260 0.000 1.452 72 W HN 0.351 nan 8.180 nan 0.000 0.572 73 P HA -0.197 nan 4.420 nan 0.000 0.216 73 P C 1.290 178.385 177.300 -0.342 0.000 1.153 73 P CA 2.864 65.831 63.100 -0.220 0.000 0.858 73 P CB -0.005 31.653 31.700 -0.070 0.000 0.789 74 S N -2.234 113.246 115.700 -0.366 0.000 2.614 74 S HA 0.456 4.912 4.470 -0.025 0.000 0.230 74 S C 0.848 175.066 174.600 -0.636 0.000 0.952 74 S CA -0.462 57.552 58.200 -0.310 0.000 0.949 74 S CB -0.797 62.395 63.200 -0.013 0.000 0.786 74 S HN 0.124 nan 8.310 nan 0.000 0.478 75 A N 2.879 124.830 122.820 -1.450 0.000 2.531 75 A HA 0.456 4.761 4.320 -0.025 0.000 0.236 75 A C -2.369 174.848 177.584 -0.612 0.000 1.062 75 A CA -1.118 49.855 52.037 -1.773 0.000 0.760 75 A CB -0.611 16.904 19.000 -2.476 0.000 0.995 75 A HN 0.306 nan 8.150 nan 0.000 0.501 76 P HA 0.048 nan 4.420 nan 0.000 0.260 76 P C -0.211 177.190 177.300 0.169 0.000 1.172 76 P CA 0.750 63.863 63.100 0.020 0.000 0.760 76 P CB 0.221 31.978 31.700 0.095 0.000 0.773 77 D N 1.221 121.695 120.400 0.122 0.000 3.028 77 D HA -0.169 4.456 4.640 -0.025 0.000 0.207 77 D C 0.742 177.083 176.300 0.068 0.000 1.100 77 D CA 1.945 56.026 54.000 0.135 0.000 0.995 77 D CB -1.545 39.400 40.800 0.241 0.000 1.108 77 D HN 0.829 nan 8.370 nan 0.000 0.421 78 G N -0.043 108.729 108.800 -0.046 0.000 2.699 78 G HA2 -0.128 3.818 3.960 -0.025 0.000 0.686 78 G HA3 -0.128 3.818 3.960 -0.025 0.000 0.686 78 G C -1.989 172.764 174.900 -0.244 0.000 1.301 78 G CA -0.207 44.782 45.100 -0.186 0.000 0.816 78 G HN -0.009 nan 8.290 nan 0.000 0.595 79 P HA -0.024 nan 4.420 nan 0.000 0.230 79 P C 0.717 177.637 177.300 -0.634 0.000 1.158 79 P CA 1.306 64.042 63.100 -0.608 0.000 0.769 79 P CB -0.033 31.192 31.700 -0.793 0.000 0.807 80 Y N -0.547 119.571 120.300 -0.303 0.000 2.470 80 Y HA 0.448 4.982 4.550 -0.026 0.000 0.284 80 Y C 2.049 177.954 175.900 0.007 0.000 1.188 80 Y CA -0.374 57.325 58.100 -0.668 0.000 1.269 80 Y CB -0.750 37.291 38.460 -0.698 0.000 1.094 80 Y HN -0.025 nan 8.280 nan 0.000 0.518 81 A N -2.176 120.827 122.820 0.305 0.000 2.465 81 A HA 0.218 4.523 4.320 -0.025 0.000 0.255 81 A C 0.193 177.929 177.584 0.253 0.000 1.274 81 A CA -0.299 51.936 52.037 0.330 0.000 0.920 81 A CB -0.501 18.648 19.000 0.249 0.000 1.033 81 A HN 0.504 nan 8.150 nan 0.000 0.516 82 W N 0.232 121.787 121.300 0.425 0.000 2.693 82 W HA 0.435 5.080 4.660 -0.026 0.000 0.415 82 W C 1.100 177.882 176.519 0.438 0.000 0.932 82 W CA -0.568 57.014 57.345 0.395 0.000 2.200 82 W CB 0.140 29.760 29.460 0.268 0.000 1.188 82 W HN 0.333 nan 8.180 nan 0.000 0.665 83 G N -1.001 108.119 108.800 0.534 0.000 2.569 83 G HA2 0.152 4.097 3.960 -0.025 0.000 0.249 83 G HA3 0.152 4.097 3.960 -0.025 0.000 0.249 83 G C -0.429 174.625 174.900 0.256 0.000 1.216 83 G CA 0.041 45.246 45.100 0.175 0.000 0.845 83 G HN 0.352 nan 8.290 nan 0.000 0.568 84 Y N -1.639 118.595 120.300 -0.111 0.000 3.929 84 Y HA -0.236 4.300 4.550 -0.022 0.000 0.225 84 Y C 2.020 178.041 175.900 0.200 0.000 1.200 84 Y CA 0.339 58.340 58.100 -0.166 0.000 1.791 84 Y CB -1.789 36.444 38.460 -0.379 0.000 1.561 84 Y HN 0.613 nan 8.280 nan 0.000 0.657 85 c N -0.779 118.040 118.600 0.365 0.000 2.504 85 c HA 0.299 4.855 4.570 -0.025 0.000 0.279 85 c C 1.108 175.346 174.090 0.246 0.000 1.358 85 c CA 0.171 56.735 56.329 0.393 0.000 1.747 85 c CB -0.652 42.210 42.510 0.587 0.000 2.037 85 c HN 0.291 nan 8.230 nan 0.000 0.503 86 F N -0.291 119.760 119.950 0.169 0.000 2.556 86 F HA 0.510 5.020 4.527 -0.028 0.000 0.327 86 F C 0.456 176.320 175.800 0.106 0.000 1.059 86 F CA -0.795 57.259 58.000 0.090 0.000 0.953 86 F CB 1.700 40.709 39.000 0.015 0.000 1.227 86 F HN -0.106 nan 8.300 nan 0.000 0.478 87 L N 0.744 122.047 121.223 0.134 0.000 2.694 87 L HA 0.386 4.711 4.340 -0.025 0.000 0.228 87 L C -0.399 176.481 176.870 0.017 0.000 1.048 87 L CA 0.911 55.753 54.840 0.002 0.000 0.887 87 L CB 0.118 41.980 42.059 -0.328 0.000 1.265 87 L HN 0.327 nan 8.230 nan 0.000 0.492 88 K N 1.340 121.769 120.400 0.047 0.000 2.221 88 K HA 0.264 4.569 4.320 -0.025 0.000 0.258 88 K C -0.615 175.997 176.600 0.020 0.000 0.944 88 K CA -0.609 55.712 56.287 0.057 0.000 0.823 88 K CB 2.037 34.536 32.500 -0.002 0.000 1.113 88 K HN 0.012 nan 8.250 nan 0.000 0.431 89 E N 3.106 123.293 120.200 -0.021 0.000 2.529 89 E HA -0.099 4.236 4.350 -0.025 0.000 0.259 89 E C -0.680 175.827 176.600 -0.155 0.000 0.966 89 E CA 0.159 56.505 56.400 -0.090 0.000 0.937 89 E CB 0.564 30.224 29.700 -0.067 0.000 0.923 89 E HN 0.280 nan 8.360 nan 0.000 0.468 90 R N 3.597 124.021 120.500 -0.126 0.000 2.537 90 R HA -0.014 4.311 4.340 -0.025 0.000 0.280 90 R C 0.311 176.544 176.300 -0.110 0.000 1.058 90 R CA 0.100 56.129 56.100 -0.119 0.000 1.057 90 R CB 0.154 30.355 30.300 -0.165 0.000 0.973 90 R HN 0.691 nan 8.270 nan 0.000 0.438 91 N N 1.367 120.003 118.700 -0.107 0.000 2.714 91 N HA -0.107 4.618 4.740 -0.025 0.000 0.253 91 N C -2.438 173.036 175.510 -0.059 0.000 1.024 91 N CA 0.095 53.097 53.050 -0.080 0.000 0.726 91 N CB -0.436 38.017 38.487 -0.058 0.000 0.908 91 N HN 0.423 nan 8.380 nan 0.000 0.542 92 P HA 0.191 nan 4.420 nan 0.000 0.275 92 P C -0.123 177.162 177.300 -0.026 0.000 1.227 92 P CA -0.219 62.889 63.100 0.014 0.000 0.781 92 P CB 1.696 33.410 31.700 0.024 0.000 0.906 93 S N 0.061 115.735 115.700 -0.043 0.000 2.603 93 S HA 0.197 4.652 4.470 -0.025 0.000 0.232 93 S C 0.499 174.994 174.600 -0.174 0.000 1.016 93 S CA -0.116 58.032 58.200 -0.087 0.000 0.976 93 S CB 0.054 63.218 63.200 -0.059 0.000 0.921 93 S HN 0.614 nan 8.310 nan 0.000 0.516 94 S N 1.364 116.864 115.700 -0.334 0.000 2.599 94 S HA 0.412 4.867 4.470 -0.025 0.000 0.287 94 S C 0.256 174.552 174.600 -0.507 0.000 1.105 94 S CA -0.669 57.194 58.200 -0.561 0.000 0.899 94 S CB 0.959 63.517 63.200 -1.069 0.000 1.100 94 S HN 0.390 nan 8.310 nan 0.000 0.482 95 N N 1.602 120.093 118.700 -0.347 0.000 2.398 95 N HA 0.020 4.745 4.740 -0.025 0.000 0.188 95 N C -0.464 174.972 175.510 -0.124 0.000 1.122 95 N CA 0.053 53.003 53.050 -0.167 0.000 0.866 95 N CB -0.917 37.512 38.487 -0.096 0.000 0.970 95 N HN 0.685 nan 8.380 nan 0.000 0.462 96 Y N -1.167 118.932 120.300 -0.335 0.000 3.037 96 Y HA -0.287 4.242 4.550 -0.034 0.000 0.204 96 Y C 0.162 175.940 175.900 -0.202 0.000 1.275 96 Y CA 0.090 57.685 58.100 -0.842 0.000 1.066 96 Y CB -2.391 35.394 38.460 -1.125 0.000 1.305 96 Y HN 0.402 nan 8.280 nan 0.000 0.499 97 c N 1.621 120.333 118.600 0.187 0.000 2.281 97 c HA 0.910 5.465 4.570 -0.025 0.000 0.323 97 c C 0.486 174.864 174.090 0.480 0.000 1.270 97 c CA 0.166 56.709 56.329 0.357 0.000 1.559 97 c CB -0.583 42.076 42.510 0.249 0.000 2.239 97 c HN 0.724 nan 8.230 nan 0.000 0.488 98 A N 7.071 130.220 122.820 0.547 0.000 2.340 98 A HA 0.880 5.185 4.320 -0.025 0.000 0.331 98 A C -2.709 175.035 177.584 0.266 0.000 1.140 98 A CA -1.377 50.905 52.037 0.408 0.000 0.801 98 A CB 0.685 19.925 19.000 0.400 0.000 1.234 98 A HN 0.736 nan 8.150 nan 0.000 0.469 99 P HA 0.154 nan 4.420 nan 0.000 0.261 99 P C -0.465 176.905 177.300 0.117 0.000 1.183 99 P CA 0.670 63.842 63.100 0.119 0.000 0.761 99 P CB 0.697 32.443 31.700 0.076 0.000 0.785 100 S N 3.718 119.484 115.700 0.110 0.000 2.649 100 S HA 0.440 4.895 4.470 -0.025 0.000 0.274 100 S C -1.881 172.741 174.600 0.037 0.000 1.176 100 S CA -1.305 56.955 58.200 0.100 0.000 0.988 100 S CB 1.024 64.347 63.200 0.204 0.000 1.071 100 S HN 0.181 nan 8.310 nan 0.000 0.478 101 P HA -0.028 nan 4.420 nan 0.000 0.215 101 P C 1.191 178.419 177.300 -0.120 0.000 1.157 101 P CA 0.841 63.911 63.100 -0.049 0.000 0.859 101 P CB 0.175 31.843 31.700 -0.053 0.000 0.786 102 R N -1.290 119.058 120.500 -0.253 0.000 2.090 102 R HA -0.036 4.289 4.340 -0.025 0.000 0.228 102 R C 0.528 176.457 176.300 -0.619 0.000 1.110 102 R CA 1.077 56.837 56.100 -0.568 0.000 0.973 102 R CB -0.278 29.401 30.300 -1.036 0.000 0.869 102 R HN 0.301 nan 8.270 nan 0.000 0.440 103 Y N 0.839 121.166 120.300 0.045 0.000 2.562 103 Y HA 0.325 4.855 4.550 -0.033 0.000 0.363 103 Y C -2.291 173.623 175.900 0.023 0.000 0.991 103 Y CA -3.692 54.427 58.100 0.032 0.000 1.121 103 Y CB 0.261 38.744 38.460 0.038 0.000 1.159 103 Y HN -0.038 nan 8.280 nan 0.000 0.651 104 P HA 0.017 nan 4.420 nan 0.000 0.268 104 P C -0.092 177.275 177.300 0.111 0.000 1.205 104 P CA -0.014 63.145 63.100 0.099 0.000 0.771 104 P CB 0.935 32.676 31.700 0.068 0.000 0.858 105 c N 2.617 121.294 118.600 0.128 0.000 2.648 105 c HA 0.367 4.922 4.570 -0.025 0.000 0.419 105 c C 1.406 175.615 174.090 0.199 0.000 1.352 105 c CA -0.357 56.098 56.329 0.210 0.000 1.816 105 c CB -0.684 41.982 42.510 0.260 0.000 2.598 105 c HN 0.600 nan 8.230 nan 0.000 0.598 106 A N 6.758 129.730 122.820 0.253 0.000 2.454 106 A HA 0.485 4.790 4.320 -0.025 0.000 0.260 106 A C -1.712 175.910 177.584 0.062 0.000 1.106 106 A CA -0.785 51.328 52.037 0.127 0.000 0.780 106 A CB -0.267 18.793 19.000 0.101 0.000 1.044 106 A HN 0.775 nan 8.150 nan 0.000 0.498 107 P HA 0.215 nan 4.420 nan 0.000 0.268 107 P C 0.880 178.166 177.300 -0.024 0.000 1.204 107 P CA 1.355 64.463 63.100 0.013 0.000 0.768 107 P CB 0.862 32.572 31.700 0.015 0.000 0.842 108 G N 1.470 110.244 108.800 -0.043 0.000 2.159 108 G HA2 -0.190 3.755 3.960 -0.025 0.000 0.256 108 G HA3 -0.190 3.755 3.960 -0.025 0.000 0.256 108 G C 0.088 174.911 174.900 -0.127 0.000 0.977 108 G CA -0.028 45.031 45.100 -0.068 0.000 0.652 108 G HN 0.552 nan 8.290 nan 0.000 0.531 109 K N 0.415 120.697 120.400 -0.196 0.000 2.156 109 K HA 0.711 5.016 4.320 -0.025 0.000 0.254 109 K C -0.354 175.913 176.600 -0.555 0.000 0.950 109 K CA -0.453 55.595 56.287 -0.398 0.000 0.849 109 K CB 1.800 33.994 32.500 -0.511 0.000 1.100 109 K HN 0.187 nan 8.250 nan 0.000 0.434 110 S N 1.636 116.949 115.700 -0.645 0.000 2.473 110 S HA 0.408 4.864 4.470 -0.025 0.000 0.307 110 S C -0.768 173.255 174.600 -0.961 0.000 1.094 110 S CA -0.591 57.272 58.200 -0.561 0.000 1.070 110 S CB 0.263 63.385 63.200 -0.130 0.000 1.019 110 S HN 0.445 nan 8.310 nan 0.000 0.480 111 Y N 4.876 124.933 120.300 -0.405 0.000 2.882 111 Y HA 0.232 4.758 4.550 -0.041 0.000 0.361 111 Y C 0.367 176.012 175.900 -0.426 0.000 1.058 111 Y CA -1.031 56.684 58.100 -0.640 0.000 1.575 111 Y CB -1.000 37.153 38.460 -0.513 0.000 1.383 111 Y HN 0.702 nan 8.280 nan 0.000 0.515 112 Y N -1.350 118.878 120.300 -0.120 0.000 2.335 112 Y HA 0.504 5.039 4.550 -0.025 0.000 0.348 112 Y C 1.081 176.862 175.900 -0.198 0.000 1.280 112 Y CA -1.848 56.093 58.100 -0.265 0.000 1.504 112 Y CB 0.048 38.482 38.460 -0.044 0.000 1.366 112 Y HN 0.221 nan 8.280 nan 0.000 0.621 113 G N 2.113 110.929 108.800 0.027 0.000 2.272 113 G HA2 0.354 4.299 3.960 -0.025 0.000 0.247 113 G HA3 0.354 4.299 3.960 -0.025 0.000 0.247 113 G C -0.437 174.562 174.900 0.165 0.000 1.272 113 G CA -0.754 44.361 45.100 0.026 0.000 0.921 113 G HN 0.712 nan 8.290 nan 0.000 0.495 114 R N 1.459 122.015 120.500 0.093 0.000 2.673 114 R HA 0.662 4.987 4.340 -0.025 0.000 0.281 114 R C 0.350 176.658 176.300 0.013 0.000 0.991 114 R CA 0.059 56.209 56.100 0.084 0.000 0.896 114 R CB 2.134 32.505 30.300 0.118 0.000 1.201 114 R HN 1.274 nan 8.270 nan 0.000 0.457 115 G N 2.601 111.417 108.800 0.027 0.000 2.760 115 G HA2 -0.207 3.739 3.960 -0.025 0.000 0.246 115 G HA3 -0.207 3.739 3.960 -0.025 0.000 0.246 115 G C -2.162 172.708 174.900 -0.051 0.000 1.359 115 G CA -0.836 44.303 45.100 0.064 0.000 0.861 115 G HN 0.434 nan 8.290 nan 0.000 0.541 116 P HA 0.015 nan 4.420 nan 0.000 0.216 116 P C 1.829 178.894 177.300 -0.392 0.000 1.150 116 P CA 1.365 64.176 63.100 -0.480 0.000 0.837 116 P CB 0.108 31.552 31.700 -0.425 0.000 0.786 117 I N -1.355 119.074 120.570 -0.235 0.000 3.793 117 I HA 0.067 4.222 4.170 -0.025 0.000 0.315 117 I C 0.160 176.127 176.117 -0.250 0.000 1.275 117 I CA 0.309 61.462 61.300 -0.244 0.000 1.214 117 I CB -0.785 37.104 38.000 -0.184 0.000 1.018 117 I HN -0.146 nan 8.210 nan 0.000 0.439 118 Q N 0.444 120.129 119.800 -0.193 0.000 2.451 118 Q HA -0.219 4.106 4.340 -0.025 0.000 0.305 118 Q C 0.057 175.953 176.000 -0.174 0.000 1.345 118 Q CA 0.385 56.098 55.803 -0.149 0.000 0.854 118 Q CB -2.162 26.487 28.738 -0.149 0.000 1.162 118 Q HN 0.370 nan 8.270 nan 0.000 0.440 119 L N 0.605 121.712 121.223 -0.194 0.000 2.640 119 L HA -0.040 4.285 4.340 -0.025 0.000 0.280 119 L C 0.156 176.971 176.870 -0.092 0.000 1.229 119 L CA 1.276 55.968 54.840 -0.246 0.000 0.919 119 L CB 0.548 42.355 42.059 -0.419 0.000 1.168 119 L HN 0.258 nan 8.230 nan 0.000 0.496 120 S N 3.260 118.948 115.700 -0.021 0.000 2.599 120 S HA 0.751 5.206 4.470 -0.025 0.000 0.287 120 S C -1.821 172.870 174.600 0.152 0.000 1.105 120 S CA -0.442 57.754 58.200 -0.008 0.000 0.899 120 S CB 1.123 64.115 63.200 -0.347 0.000 1.100 120 S HN 0.662 nan 8.310 nan 0.000 0.482 121 W N 1.900 123.215 121.300 0.025 0.000 3.078 121 W HA -0.214 4.437 4.660 -0.015 0.000 0.463 121 W C 0.961 177.251 176.519 -0.382 0.000 1.858 121 W CA 0.048 57.232 57.345 -0.269 0.000 0.459 121 W CB -0.792 28.079 29.460 -0.982 0.000 2.859 121 W HN 0.919 nan 8.180 nan 0.000 0.416 122 N N 1.502 119.971 118.700 -0.385 0.000 2.192 122 N HA -0.286 4.439 4.740 -0.025 0.000 0.188 122 N C 1.306 176.685 175.510 -0.218 0.000 1.013 122 N CA 2.583 55.198 53.050 -0.724 0.000 0.863 122 N CB -0.833 37.291 38.487 -0.604 0.000 0.990 122 N HN 0.770 nan 8.380 nan 0.000 0.430 123 Y N -0.755 119.590 120.300 0.076 0.000 2.616 123 Y HA 0.313 4.851 4.550 -0.019 0.000 0.296 123 Y C 1.458 177.344 175.900 -0.024 0.000 1.154 123 Y CA -0.047 58.083 58.100 0.050 0.000 1.325 123 Y CB -0.515 38.027 38.460 0.136 0.000 1.007 123 Y HN -0.081 nan 8.280 nan 0.000 0.542 124 N N -0.725 117.971 118.700 -0.006 0.000 2.508 124 N HA -0.044 4.681 4.740 -0.025 0.000 0.186 124 N C 1.275 176.658 175.510 -0.211 0.000 1.034 124 N CA 0.744 53.837 53.050 0.072 0.000 0.885 124 N CB -0.665 37.962 38.487 0.233 0.000 1.135 124 N HN 0.347 nan 8.380 nan 0.000 0.435 125 Y N 1.833 121.980 120.300 -0.255 0.000 2.207 125 Y HA -0.102 4.458 4.550 0.017 0.000 0.287 125 Y C 2.491 178.180 175.900 -0.352 0.000 1.156 125 Y CA 1.541 59.484 58.100 -0.261 0.000 1.182 125 Y CB -0.797 37.579 38.460 -0.139 0.000 0.979 125 Y HN 0.072 nan 8.280 nan 0.000 0.521 126 G N 0.618 109.237 108.800 -0.302 0.000 2.552 126 G HA2 -0.240 3.705 3.960 -0.025 0.000 0.216 126 G HA3 -0.240 3.705 3.960 -0.025 0.000 0.216 126 G C -0.481 174.060 174.900 -0.599 0.000 1.240 126 G CA 1.185 46.006 45.100 -0.464 0.000 0.796 126 G HN 0.291 nan 8.290 nan 0.000 0.568 127 P HA -0.054 nan 4.420 nan 0.000 0.221 127 P C 2.135 179.068 177.300 -0.612 0.000 1.150 127 P CA 1.000 63.829 63.100 -0.452 0.000 0.800 127 P CB -0.226 31.375 31.700 -0.165 0.000 0.787 128 C N 0.264 118.885 119.300 -1.131 0.000 2.432 128 C HA 0.030 4.476 4.460 -0.025 0.000 0.277 128 C C 3.085 177.660 174.990 -0.691 0.000 1.249 128 C CA 1.678 59.748 59.018 -1.580 0.000 1.725 128 C CB -1.934 24.945 27.740 -1.435 0.000 2.028 128 C HN 0.271 nan 8.230 nan 0.000 0.477 129 G N -0.695 107.863 108.800 -0.402 0.000 2.418 129 G HA2 -0.242 3.703 3.960 -0.025 0.000 0.217 129 G HA3 -0.242 3.703 3.960 -0.025 0.000 0.217 129 G C 1.586 176.416 174.900 -0.117 0.000 1.158 129 G CA 1.029 46.023 45.100 -0.177 0.000 0.771 129 G HN 0.758 nan 8.290 nan 0.000 0.545 130 E N 0.237 120.371 120.200 -0.110 0.000 2.058 130 E HA -0.104 4.231 4.350 -0.025 0.000 0.194 130 E C 2.851 179.439 176.600 -0.020 0.000 0.997 130 E CA 1.024 57.412 56.400 -0.020 0.000 0.801 130 E CB -0.206 29.525 29.700 0.051 0.000 0.746 130 E HN 0.373 nan 8.360 nan 0.000 0.450 131 A N 0.542 123.324 122.820 -0.064 0.000 1.902 131 A HA -0.122 4.183 4.320 -0.025 0.000 0.217 131 A C 2.029 179.620 177.584 0.010 0.000 1.181 131 A CA 1.046 53.098 52.037 0.025 0.000 0.623 131 A CB -0.416 18.660 19.000 0.127 0.000 0.818 131 A HN 0.270 nan 8.150 nan 0.000 0.443 132 L N -1.791 119.408 121.223 -0.040 0.000 2.591 132 L HA 0.116 4.441 4.340 -0.025 0.000 0.228 132 L C 0.440 177.306 176.870 -0.008 0.000 1.133 132 L CA -0.073 54.764 54.840 -0.005 0.000 0.880 132 L CB -0.200 41.861 42.059 0.003 0.000 1.033 132 L HN 0.352 nan 8.230 nan 0.000 0.450 133 R N 0.422 120.914 120.500 -0.012 0.000 3.416 133 R HA -0.142 4.184 4.340 -0.025 0.000 0.263 133 R C -0.613 175.689 176.300 0.003 0.000 1.053 133 R CA 0.683 56.782 56.100 -0.001 0.000 0.705 133 R CB -2.132 28.169 30.300 0.002 0.000 1.124 133 R HN 0.346 nan 8.270 nan 0.000 0.444 134 V N -3.077 116.836 119.914 -0.001 0.000 2.962 134 V HA 0.459 4.564 4.120 -0.025 0.000 0.313 134 V C 0.201 176.304 176.094 0.015 0.000 1.099 134 V CA -1.261 61.045 62.300 0.012 0.000 0.971 134 V CB 2.255 34.090 31.823 0.019 0.000 1.028 134 V HN 0.099 nan 8.190 nan 0.000 0.430 135 N N 2.132 120.850 118.700 0.029 0.000 3.050 135 N HA 0.292 5.017 4.740 -0.025 0.000 0.289 135 N C 0.673 176.220 175.510 0.062 0.000 1.209 135 N CA -0.025 53.050 53.050 0.042 0.000 1.154 135 N CB -0.352 38.159 38.487 0.040 0.000 1.444 135 N HN 0.830 nan 8.380 nan 0.000 0.529 136 L N 0.892 122.157 121.223 0.070 0.000 2.217 136 L HA -0.050 4.275 4.340 -0.025 0.000 0.211 136 L C 2.080 179.080 176.870 0.217 0.000 1.107 136 L CA 0.492 55.422 54.840 0.151 0.000 0.783 136 L CB -0.132 42.011 42.059 0.139 0.000 0.919 136 L HN 0.474 nan 8.230 nan 0.000 0.442 137 L N -0.129 121.188 121.223 0.157 0.000 2.046 137 L HA -0.138 4.187 4.340 -0.025 0.000 0.208 137 L C 2.368 179.362 176.870 0.207 0.000 1.077 137 L CA 1.801 56.750 54.840 0.182 0.000 0.747 137 L CB -0.585 41.547 42.059 0.121 0.000 0.896 137 L HN 0.320 nan 8.230 nan 0.000 0.432 138 G N -1.325 107.545 108.800 0.117 0.000 2.494 138 G HA2 -0.191 3.755 3.960 -0.025 0.000 0.216 138 G HA3 -0.191 3.755 3.960 -0.025 0.000 0.216 138 G C 0.646 175.558 174.900 0.021 0.000 1.140 138 G CA 0.112 45.253 45.100 0.068 0.000 0.801 138 G HN 0.311 nan 8.290 nan 0.000 0.536 139 N N 0.044 118.761 118.700 0.028 0.000 2.765 139 N HA 0.264 4.989 4.740 -0.025 0.000 0.277 139 N C -1.803 173.709 175.510 0.003 0.000 1.750 139 N CA -1.887 51.160 53.050 -0.006 0.000 0.827 139 N CB 1.644 40.138 38.487 0.011 0.000 1.200 139 N HN -0.064 nan 8.380 nan 0.000 0.494 140 P HA -0.037 nan 4.420 nan 0.000 0.222 140 P C 0.378 177.663 177.300 -0.025 0.000 1.147 140 P CA 0.827 63.890 63.100 -0.061 0.000 0.790 140 P CB 0.545 31.900 31.700 -0.574 0.000 0.780 141 D N -0.405 119.940 120.400 -0.092 0.000 2.309 141 D HA -0.108 4.517 4.640 -0.025 0.000 0.212 141 D C 1.842 178.148 176.300 0.010 0.000 0.968 141 D CA 0.435 54.404 54.000 -0.053 0.000 0.882 141 D CB -0.660 40.105 40.800 -0.058 0.000 0.918 141 D HN 0.059 nan 8.370 nan 0.000 0.503 142 L N 0.470 121.717 121.223 0.041 0.000 2.129 142 L HA -0.167 4.159 4.340 -0.025 0.000 0.212 142 L C 2.076 179.006 176.870 0.101 0.000 1.087 142 L CA 1.220 56.101 54.840 0.069 0.000 0.757 142 L CB -0.367 41.734 42.059 0.070 0.000 0.896 142 L HN -0.093 nan 8.230 nan 0.000 0.434 143 V N -0.546 119.433 119.914 0.109 0.000 2.759 143 V HA -0.160 3.945 4.120 -0.025 0.000 0.256 143 V C 2.225 178.374 176.094 0.092 0.000 1.080 143 V CA 1.351 63.718 62.300 0.112 0.000 1.101 143 V CB -1.150 30.733 31.823 0.100 0.000 0.698 143 V HN 0.576 nan 8.190 nan 0.000 0.477 144 A N -0.232 122.595 122.820 0.011 0.000 2.430 144 A HA 0.220 4.525 4.320 -0.025 0.000 0.243 144 A C 1.867 179.307 177.584 -0.240 0.000 1.254 144 A CA 0.832 52.758 52.037 -0.184 0.000 0.914 144 A CB -0.152 18.760 19.000 -0.146 0.000 0.998 144 A HN 0.563 nan 8.150 nan 0.000 0.515 145 T N -4.561 110.018 114.554 0.042 0.000 2.980 145 T HA 0.152 4.488 4.350 -0.025 0.000 0.252 145 T C 0.038 174.941 174.700 0.338 0.000 0.962 145 T CA 0.311 62.493 62.100 0.137 0.000 0.932 145 T CB 0.105 69.012 68.868 0.065 0.000 1.188 145 T HN 0.147 nan 8.240 nan 0.000 0.500 146 D N 1.079 121.673 120.400 0.324 0.000 2.414 146 D HA 0.360 4.985 4.640 -0.025 0.000 0.232 146 D C 0.982 177.399 176.300 0.195 0.000 1.070 146 D CA -0.475 53.656 54.000 0.218 0.000 0.839 146 D CB 1.595 42.476 40.800 0.135 0.000 1.079 146 D HN 0.090 nan 8.370 nan 0.000 0.521 147 R N 1.966 122.403 120.500 -0.105 0.000 2.094 147 R HA -0.124 4.202 4.340 -0.025 0.000 0.239 147 R C 1.881 178.210 176.300 0.048 0.000 1.137 147 R CA 1.333 57.198 56.100 -0.392 0.000 0.943 147 R CB -0.082 29.997 30.300 -0.368 0.000 0.850 147 R HN 0.338 nan 8.270 nan 0.000 0.433 148 V N 1.077 121.044 119.914 0.088 0.000 2.379 148 V HA -0.174 3.931 4.120 -0.025 0.000 0.245 148 V C 2.267 178.483 176.094 0.203 0.000 1.044 148 V CA 1.458 63.854 62.300 0.160 0.000 1.036 148 V CB -0.341 31.527 31.823 0.076 0.000 0.664 148 V HN 0.269 nan 8.190 nan 0.000 0.453 149 I N -0.128 120.537 120.570 0.159 0.000 2.208 149 I HA -0.262 3.893 4.170 -0.025 0.000 0.245 149 I C 2.726 178.959 176.117 0.193 0.000 1.097 149 I CA 1.742 63.137 61.300 0.159 0.000 1.363 149 I CB -0.396 37.676 38.000 0.121 0.000 1.051 149 I HN 0.292 nan 8.210 nan 0.000 0.413 150 S N 0.502 116.336 115.700 0.223 0.000 2.353 150 S HA -0.198 4.257 4.470 -0.025 0.000 0.222 150 S C 1.956 176.675 174.600 0.197 0.000 1.035 150 S CA 1.661 59.993 58.200 0.219 0.000 1.025 150 S CB -0.320 63.095 63.200 0.357 0.000 0.902 150 S HN 0.299 nan 8.310 nan 0.000 0.440 151 F N 1.724 121.843 119.950 0.281 0.000 2.171 151 F HA 0.031 4.545 4.527 -0.022 0.000 0.300 151 F C 2.347 178.277 175.800 0.218 0.000 1.090 151 F CA 1.173 59.353 58.000 0.300 0.000 1.293 151 F CB -0.270 38.919 39.000 0.314 0.000 1.013 151 F HN 0.159 nan 8.300 nan 0.000 0.486 152 K N -0.397 120.232 120.400 0.380 0.000 2.103 152 K HA -0.174 4.131 4.320 -0.025 0.000 0.207 152 K C 2.136 178.906 176.600 0.284 0.000 1.048 152 K CA 1.899 58.400 56.287 0.356 0.000 0.930 152 K CB -0.589 32.129 32.500 0.364 0.000 0.716 152 K HN 0.402 nan 8.250 nan 0.000 0.444 153 T N -1.038 113.650 114.554 0.224 0.000 2.821 153 T HA -0.052 4.283 4.350 -0.025 0.000 0.267 153 T C 2.103 176.969 174.700 0.277 0.000 1.046 153 T CA 1.024 63.238 62.100 0.190 0.000 1.139 153 T CB -0.179 68.705 68.868 0.027 0.000 0.871 153 T HN 0.154 nan 8.240 nan 0.000 0.454 154 A N 1.612 124.579 122.820 0.244 0.000 1.898 154 A HA 0.231 4.536 4.320 -0.025 0.000 0.216 154 A C 2.438 180.247 177.584 0.374 0.000 1.181 154 A CA 1.211 53.437 52.037 0.315 0.000 0.620 154 A CB -0.863 18.337 19.000 0.334 0.000 0.819 154 A HN 0.524 nan 8.150 nan 0.000 0.442 155 L N -2.480 118.781 121.223 0.063 0.000 2.056 155 L HA -0.184 4.141 4.340 -0.025 0.000 0.207 155 L C 2.489 178.964 176.870 -0.659 0.000 1.078 155 L CA 1.589 56.114 54.840 -0.525 0.000 0.749 155 L CB -0.535 40.920 42.059 -1.007 0.000 0.901 155 L HN 0.763 nan 8.230 nan 0.000 0.433 156 W N 0.598 121.514 121.300 -0.641 0.000 2.318 156 W HA -0.332 4.315 4.660 -0.021 0.000 0.313 156 W C 2.448 178.939 176.519 -0.047 0.000 1.221 156 W CA 1.717 58.908 57.345 -0.256 0.000 1.266 156 W CB -0.493 29.014 29.460 0.078 0.000 1.150 156 W HN 0.085 nan 8.180 nan 0.000 0.496 157 F N 0.077 120.048 119.950 0.034 0.000 2.102 157 F HA -0.227 4.285 4.527 -0.027 0.000 0.298 157 F C 2.344 178.016 175.800 -0.214 0.000 1.105 157 F CA 2.481 60.369 58.000 -0.186 0.000 1.239 157 F CB -1.041 38.042 39.000 0.139 0.000 0.991 157 F HN 0.088 nan 8.300 nan 0.000 0.474 158 W N 0.363 121.665 121.300 0.003 0.000 2.350 158 W HA -0.215 4.428 4.660 -0.027 0.000 0.289 158 W C 1.493 177.918 176.519 -0.157 0.000 1.215 158 W CA 1.277 58.634 57.345 0.019 0.000 1.236 158 W CB -0.122 29.450 29.460 0.186 0.000 1.130 158 W HN 0.060 nan 8.180 nan 0.000 0.541 159 M N -0.037 119.470 119.600 -0.156 0.000 2.465 159 M HA 0.082 4.547 4.480 -0.025 0.000 0.249 159 M C 0.081 176.186 176.300 -0.325 0.000 1.130 159 M CA 0.853 56.046 55.300 -0.179 0.000 1.067 159 M CB -0.790 31.736 32.600 -0.124 0.000 1.394 159 M HN -0.365 nan 8.290 nan 0.000 0.483 160 T N 3.091 117.284 114.554 -0.602 0.000 2.770 160 T HA 0.408 4.743 4.350 -0.025 0.000 0.297 160 T C -2.440 171.901 174.700 -0.597 0.000 0.997 160 T CA -1.240 60.458 62.100 -0.670 0.000 0.949 160 T CB 1.406 69.551 68.868 -1.204 0.000 0.941 160 T HN -0.005 nan 8.240 nan 0.000 0.457 161 P HA 0.211 nan 4.420 nan 0.000 0.271 161 P C -0.559 176.544 177.300 -0.330 0.000 1.216 161 P CA -0.352 62.534 63.100 -0.356 0.000 0.776 161 P CB 0.497 32.065 31.700 -0.220 0.000 0.881 162 Q N 1.256 120.851 119.800 -0.342 0.000 2.891 162 Q HA 0.485 4.810 4.340 -0.025 0.000 0.242 162 Q C -0.644 175.228 176.000 -0.213 0.000 0.959 162 Q CA -0.704 54.955 55.803 -0.239 0.000 0.707 162 Q CB 1.626 30.219 28.738 -0.242 0.000 1.283 162 Q HN 0.518 nan 8.270 nan 0.000 0.480 163 A N 3.202 125.934 122.820 -0.146 0.000 2.584 163 A HA 0.088 4.393 4.320 -0.025 0.000 0.239 163 A C -1.005 176.523 177.584 -0.093 0.000 1.043 163 A CA -0.419 51.552 52.037 -0.110 0.000 0.756 163 A CB -0.088 18.880 19.000 -0.054 0.000 0.963 163 A HN 0.522 nan 8.150 nan 0.000 0.511 164 P HA 0.085 nan 4.420 nan 0.000 0.253 164 P C -0.218 176.968 177.300 -0.190 0.000 1.260 164 P CA 0.332 63.414 63.100 -0.031 0.000 0.800 164 P CB 0.113 31.870 31.700 0.095 0.000 1.162 165 K N 2.469 122.607 120.400 -0.437 0.000 2.339 165 K HA 0.247 4.552 4.320 -0.025 0.000 0.286 165 K C -2.090 174.124 176.600 -0.643 0.000 1.050 165 K CA -1.779 53.969 56.287 -0.898 0.000 0.956 165 K CB 0.423 32.412 32.500 -0.852 0.000 0.990 165 K HN 0.165 nan 8.250 nan 0.000 0.475 166 P HA -0.016 nan 4.420 nan 0.000 0.275 166 P C -0.613 176.331 177.300 -0.593 0.000 1.266 166 P CA -0.545 62.213 63.100 -0.570 0.000 0.793 166 P CB 0.661 31.852 31.700 -0.848 0.000 1.074 167 S N -0.886 114.546 115.700 -0.447 0.000 2.580 167 S HA 0.069 4.524 4.470 -0.025 0.000 0.274 167 S C 1.431 175.696 174.600 -0.558 0.000 1.329 167 S CA -0.543 57.369 58.200 -0.479 0.000 1.036 167 S CB -0.467 62.547 63.200 -0.309 0.000 0.919 167 S HN 0.520 nan 8.310 nan 0.000 0.515 168 C N 2.068 120.924 119.300 -0.739 0.000 2.403 168 C HA -0.126 4.319 4.460 -0.025 0.000 0.277 168 C C 2.504 176.982 174.990 -0.853 0.000 1.248 168 C CA 1.259 59.669 59.018 -1.013 0.000 1.762 168 C CB -2.032 24.650 27.740 -1.763 0.000 2.014 168 C HN 1.078 nan 8.230 nan 0.000 0.486 169 H N 0.891 119.496 119.070 -0.775 0.000 2.289 169 H HA -0.178 4.363 4.556 -0.025 0.000 0.296 169 H C 1.617 176.903 175.328 -0.070 0.000 1.091 169 H CA 2.236 58.180 56.048 -0.174 0.000 1.274 169 H CB -0.227 29.547 29.762 0.021 0.000 1.364 169 H HN 0.388 nan 8.280 nan 0.000 0.490 170 D N 0.009 120.306 120.400 -0.171 0.000 2.178 170 D HA -0.101 4.524 4.640 -0.025 0.000 0.202 170 D C 2.496 178.773 176.300 -0.039 0.000 0.974 170 D CA 0.689 54.620 54.000 -0.114 0.000 0.841 170 D CB -0.123 40.672 40.800 -0.009 0.000 0.953 170 D HN 0.223 nan 8.370 nan 0.000 0.478 171 V N 0.854 120.694 119.914 -0.123 0.000 2.261 171 V HA -0.203 3.902 4.120 -0.025 0.000 0.246 171 V C 2.361 178.481 176.094 0.043 0.000 1.047 171 V CA 1.044 63.340 62.300 -0.008 0.000 1.015 171 V CB -0.271 31.412 31.823 -0.234 0.000 0.642 171 V HN 0.125 nan 8.190 nan 0.000 0.446 172 I N 0.926 121.488 120.570 -0.013 0.000 2.676 172 I HA -0.139 4.016 4.170 -0.025 0.000 0.259 172 I C 2.272 178.432 176.117 0.072 0.000 1.194 172 I CA 1.870 63.229 61.300 0.099 0.000 1.473 172 I CB -0.277 37.870 38.000 0.245 0.000 1.096 172 I HN 0.536 nan 8.210 nan 0.000 0.443 173 T N -2.959 111.574 114.554 -0.035 0.000 3.107 173 T HA 0.326 4.662 4.350 -0.025 0.000 0.249 173 T C 1.531 176.227 174.700 -0.007 0.000 1.096 173 T CA 0.263 62.328 62.100 -0.058 0.000 1.012 173 T CB -0.142 68.591 68.868 -0.225 0.000 0.977 173 T HN 0.478 nan 8.240 nan 0.000 0.527 174 G N 1.941 110.762 108.800 0.036 0.000 2.143 174 G HA2 -0.309 3.636 3.960 -0.025 0.000 0.248 174 G HA3 -0.309 3.636 3.960 -0.025 0.000 0.248 174 G C 0.939 175.867 174.900 0.046 0.000 0.991 174 G CA 0.322 45.457 45.100 0.057 0.000 0.689 174 G HN 0.558 nan 8.290 nan 0.000 0.522 175 R N -1.807 118.721 120.500 0.047 0.000 2.119 175 R HA 0.094 4.419 4.340 -0.025 0.000 0.222 175 R C 1.356 177.722 176.300 0.109 0.000 1.088 175 R CA 0.695 56.827 56.100 0.053 0.000 0.984 175 R CB 0.106 30.426 30.300 0.033 0.000 0.884 175 R HN 0.453 nan 8.270 nan 0.000 0.447 176 W N 2.775 124.046 121.300 -0.048 0.000 2.287 176 W HA 0.103 4.750 4.660 -0.022 0.000 0.313 176 W C -0.414 176.095 176.519 -0.016 0.000 1.267 176 W CA -0.562 56.761 57.345 -0.036 0.000 1.201 176 W CB 0.703 30.134 29.460 -0.050 0.000 1.196 176 W HN -0.134 nan 8.180 nan 0.000 0.536 177 Q N 8.905 128.304 119.800 -0.668 0.000 2.322 177 Q HA 0.491 4.816 4.340 -0.025 0.000 0.265 177 Q C -2.493 172.781 176.000 -1.210 0.000 0.985 177 Q CA -2.537 52.808 55.803 -0.764 0.000 0.849 177 Q CB 1.709 30.235 28.738 -0.354 0.000 1.274 177 Q HN 0.278 nan 8.270 nan 0.000 0.449 178 P HA 0.057 nan 4.420 nan 0.000 0.271 178 P C -0.566 176.533 177.300 -0.335 0.000 1.216 178 P CA -0.073 62.509 63.100 -0.863 0.000 0.776 178 P CB 1.013 32.373 31.700 -0.566 0.000 0.881 179 S N 1.573 117.210 115.700 -0.105 0.000 2.626 179 S HA 0.314 4.769 4.470 -0.025 0.000 0.257 179 S C 1.581 176.160 174.600 -0.034 0.000 1.288 179 S CA 0.014 58.193 58.200 -0.035 0.000 0.980 179 S CB 0.152 63.384 63.200 0.053 0.000 0.975 179 S HN 0.512 nan 8.310 nan 0.000 0.577 180 A N 0.761 123.568 122.820 -0.022 0.000 1.972 180 A HA 0.188 4.494 4.320 -0.025 0.000 0.219 180 A C 2.360 179.940 177.584 -0.008 0.000 1.169 180 A CA 1.679 53.704 52.037 -0.020 0.000 0.635 180 A CB -1.657 17.333 19.000 -0.016 0.000 0.810 180 A HN 1.294 nan 8.150 nan 0.000 0.446 181 A N 0.076 122.902 122.820 0.010 0.000 1.930 181 A HA -0.141 4.165 4.320 -0.025 0.000 0.217 181 A C 1.762 179.349 177.584 0.005 0.000 1.175 181 A CA 1.694 53.738 52.037 0.012 0.000 0.627 181 A CB -0.465 18.553 19.000 0.029 0.000 0.815 181 A HN 0.461 nan 8.150 nan 0.000 0.443 182 D N -0.043 120.376 120.400 0.033 0.000 2.097 182 D HA -0.141 4.484 4.640 -0.025 0.000 0.195 182 D C 2.340 178.641 176.300 0.001 0.000 0.989 182 D CA 2.279 56.302 54.000 0.039 0.000 0.827 182 D CB -0.808 40.098 40.800 0.176 0.000 0.966 182 D HN 0.616 nan 8.370 nan 0.000 0.456 183 T N -0.721 113.823 114.554 -0.017 0.000 2.867 183 T HA -0.005 4.330 4.350 -0.025 0.000 0.268 183 T C 2.108 176.796 174.700 -0.020 0.000 1.057 183 T CA 1.427 63.511 62.100 -0.026 0.000 1.136 183 T CB -0.297 68.545 68.868 -0.044 0.000 0.874 183 T HN 0.096 nan 8.240 nan 0.000 0.466 184 A N 1.825 124.634 122.820 -0.019 0.000 1.933 184 A HA 0.416 4.721 4.320 -0.025 0.000 0.218 184 A C 2.677 180.248 177.584 -0.021 0.000 1.175 184 A CA 1.580 53.607 52.037 -0.017 0.000 0.628 184 A CB -1.199 17.793 19.000 -0.014 0.000 0.814 184 A HN 0.779 nan 8.150 nan 0.000 0.444 185 A N -1.972 120.828 122.820 -0.033 0.000 2.208 185 A HA 0.401 4.706 4.320 -0.025 0.000 0.209 185 A C 1.825 179.379 177.584 -0.051 0.000 1.161 185 A CA 1.244 53.250 52.037 -0.052 0.000 0.782 185 A CB -0.871 18.075 19.000 -0.091 0.000 0.816 185 A HN 1.893 nan 8.150 nan 0.000 0.477 186 G N -0.704 108.078 108.800 -0.031 0.000 2.143 186 G HA2 -0.266 3.679 3.960 -0.025 0.000 0.249 186 G HA3 -0.266 3.679 3.960 -0.025 0.000 0.249 186 G C 0.274 175.166 174.900 -0.013 0.000 0.981 186 G CA 0.194 45.284 45.100 -0.016 0.000 0.665 186 G HN 0.564 nan 8.290 nan 0.000 0.528 187 R N 0.231 120.717 120.500 -0.023 0.000 2.612 187 R HA 0.484 4.809 4.340 -0.025 0.000 0.273 187 R C 0.304 176.739 176.300 0.225 0.000 1.376 187 R CA 0.022 56.135 56.100 0.021 0.000 1.171 187 R CB 0.116 30.319 30.300 -0.161 0.000 1.151 187 R HN 0.341 nan 8.270 nan 0.000 0.560 188 L N 3.390 124.726 121.223 0.188 0.000 2.330 188 L HA 0.495 4.820 4.340 -0.025 0.000 0.271 188 L C -2.088 174.969 176.870 0.312 0.000 1.013 188 L CA -2.763 52.190 54.840 0.189 0.000 0.816 188 L CB 1.695 43.802 42.059 0.080 0.000 1.287 188 L HN 0.176 nan 8.230 nan 0.000 0.435 189 P HA 0.180 nan 4.420 nan 0.000 0.262 189 P C -0.094 177.338 177.300 0.221 0.000 1.182 189 P CA 0.369 63.688 63.100 0.365 0.000 0.761 189 P CB 0.530 32.365 31.700 0.225 0.000 0.795 190 G N 1.709 110.627 108.800 0.196 0.000 2.359 190 G HA2 -0.057 3.888 3.960 -0.025 0.000 0.293 190 G HA3 -0.057 3.888 3.960 -0.025 0.000 0.293 190 G C -0.584 174.396 174.900 0.134 0.000 1.300 190 G CA -0.612 44.591 45.100 0.173 0.000 0.888 190 G HN 0.295 nan 8.290 nan 0.000 0.541 191 Y N 1.053 121.346 120.300 -0.013 0.000 2.293 191 Y HA 0.098 4.634 4.550 -0.024 0.000 0.291 191 Y C 2.632 178.470 175.900 -0.102 0.000 1.137 191 Y CA 3.161 61.170 58.100 -0.152 0.000 1.202 191 Y CB -0.335 37.962 38.460 -0.271 0.000 0.990 191 Y HN 0.687 nan 8.280 nan 0.000 0.537 192 G N -0.796 108.017 108.800 0.021 0.000 2.446 192 G HA2 -0.294 3.651 3.960 -0.025 0.000 0.217 192 G HA3 -0.294 3.651 3.960 -0.025 0.000 0.217 192 G C 1.805 176.646 174.900 -0.099 0.000 1.168 192 G CA 1.195 46.252 45.100 -0.071 0.000 0.771 192 G HN 0.376 nan 8.290 nan 0.000 0.551 193 V N 0.673 120.555 119.914 -0.054 0.000 2.626 193 V HA -0.013 4.092 4.120 -0.025 0.000 0.252 193 V C 2.698 178.733 176.094 -0.099 0.000 1.067 193 V CA 1.207 63.486 62.300 -0.036 0.000 1.081 193 V CB -0.214 31.611 31.823 0.005 0.000 0.686 193 V HN 0.455 nan 8.190 nan 0.000 0.468 194 I N -0.445 119.995 120.570 -0.216 0.000 2.252 194 I HA -0.198 3.958 4.170 -0.025 0.000 0.245 194 I C 2.447 178.414 176.117 -0.250 0.000 1.102 194 I CA 1.871 62.986 61.300 -0.307 0.000 1.385 194 I CB -0.572 37.195 38.000 -0.388 0.000 1.064 194 I HN 0.276 nan 8.210 nan 0.000 0.414 195 T N 0.529 114.902 114.554 -0.302 0.000 2.720 195 T HA -0.203 4.133 4.350 -0.025 0.000 0.268 195 T C 1.829 176.491 174.700 -0.063 0.000 1.037 195 T CA 1.539 63.518 62.100 -0.202 0.000 1.144 195 T CB -0.378 68.358 68.868 -0.220 0.000 0.864 195 T HN 0.290 nan 8.240 nan 0.000 0.444 196 N N 1.130 119.816 118.700 -0.023 0.000 2.084 196 N HA -0.028 4.697 4.740 -0.025 0.000 0.190 196 N C 1.812 177.424 175.510 0.169 0.000 1.030 196 N CA 1.142 54.245 53.050 0.090 0.000 0.849 196 N CB -0.393 38.154 38.487 0.101 0.000 1.012 196 N HN 0.406 nan 8.380 nan 0.000 0.423 197 I N 0.479 121.097 120.570 0.080 0.000 2.226 197 I HA -0.247 3.909 4.170 -0.025 0.000 0.245 197 I C 2.077 178.266 176.117 0.121 0.000 1.100 197 I CA 0.863 62.132 61.300 -0.052 0.000 1.374 197 I CB -0.141 37.687 38.000 -0.288 0.000 1.057 197 I HN 0.109 nan 8.210 nan 0.000 0.413 198 I N 0.086 120.731 120.570 0.124 0.000 2.286 198 I HA -0.208 3.947 4.170 -0.025 0.000 0.245 198 I C 1.096 177.267 176.117 0.089 0.000 1.104 198 I CA 1.335 62.719 61.300 0.140 0.000 1.397 198 I CB -0.017 38.000 38.000 0.029 0.000 1.072 198 I HN 0.275 nan 8.210 nan 0.000 0.417 199 N N -0.354 118.396 118.700 0.083 0.000 2.498 199 N HA 0.120 4.845 4.740 -0.025 0.000 0.272 199 N C 0.764 176.333 175.510 0.100 0.000 1.534 199 N CA 0.342 53.451 53.050 0.099 0.000 0.873 199 N CB 0.336 38.870 38.487 0.078 0.000 1.415 199 N HN 0.090 nan 8.380 nan 0.000 0.496 200 G N -0.403 108.461 108.800 0.107 0.000 2.422 200 G HA2 -0.147 3.799 3.960 -0.025 0.000 0.218 200 G HA3 -0.147 3.799 3.960 -0.025 0.000 0.218 200 G C 1.424 176.377 174.900 0.089 0.000 1.146 200 G CA 0.916 46.072 45.100 0.093 0.000 0.769 200 G HN 0.373 nan 8.290 nan 0.000 0.547 201 G N 0.943 109.805 108.800 0.104 0.000 2.505 201 G HA2 -0.219 3.726 3.960 -0.025 0.000 0.220 201 G HA3 -0.219 3.726 3.960 -0.025 0.000 0.220 201 G C 1.719 176.678 174.900 0.098 0.000 1.145 201 G CA 0.951 46.108 45.100 0.095 0.000 0.761 201 G HN 0.450 nan 8.290 nan 0.000 0.571 202 L N -0.821 120.471 121.223 0.115 0.000 2.354 202 L HA 0.222 4.548 4.340 -0.025 0.000 0.212 202 L C 2.502 179.428 176.870 0.094 0.000 1.091 202 L CA 0.585 55.492 54.840 0.113 0.000 0.828 202 L CB 0.095 42.237 42.059 0.139 0.000 0.973 202 L HN 0.233 nan 8.230 nan 0.000 0.461 203 E N -1.584 118.669 120.200 0.088 0.000 2.434 203 E HA 0.121 4.456 4.350 -0.025 0.000 0.207 203 E C 0.140 176.797 176.600 0.094 0.000 0.929 203 E CA -0.134 56.318 56.400 0.086 0.000 1.001 203 E CB 0.784 30.526 29.700 0.070 0.000 1.016 203 E HN 0.327 nan 8.360 nan 0.000 0.502 204 c N 0.394 119.040 118.600 0.077 0.000 2.397 204 c HA 0.647 5.202 4.570 -0.025 0.000 0.343 204 c C 1.450 175.578 174.090 0.063 0.000 1.188 204 c CA 0.016 56.387 56.329 0.071 0.000 1.992 204 c CB 0.713 43.241 42.510 0.030 0.000 2.358 204 c HN 0.673 nan 8.230 nan 0.000 0.518 205 G N 1.674 110.517 108.800 0.072 0.000 2.148 205 G HA2 -0.203 3.743 3.960 -0.025 0.000 0.254 205 G HA3 -0.203 3.743 3.960 -0.025 0.000 0.254 205 G C 0.342 175.275 174.900 0.054 0.000 0.981 205 G CA 0.235 45.366 45.100 0.051 0.000 0.670 205 G HN 0.704 nan 8.290 nan 0.000 0.528 206 K N 0.286 120.728 120.400 0.069 0.000 2.564 206 K HA 0.462 4.768 4.320 -0.025 0.000 0.205 206 K C 1.227 177.835 176.600 0.015 0.000 1.053 206 K CA 0.464 56.775 56.287 0.041 0.000 1.072 206 K CB 0.721 33.244 32.500 0.039 0.000 0.822 206 K HN 1.589 nan 8.250 nan 0.000 0.497 207 G N 2.642 111.460 108.800 0.030 0.000 2.782 207 G HA2 -0.223 3.722 3.960 -0.025 0.000 0.228 207 G HA3 -0.223 3.722 3.960 -0.025 0.000 0.228 207 G C -2.805 171.890 174.900 -0.343 0.000 1.372 207 G CA -1.124 43.929 45.100 -0.078 0.000 0.862 207 G HN -0.028 nan 8.290 nan 0.000 0.547 208 P HA 0.188 nan 4.420 nan 0.000 0.264 208 P C -0.086 176.924 177.300 -0.484 0.000 1.183 208 P CA 0.558 62.955 63.100 -1.172 0.000 0.763 208 P CB 0.285 31.583 31.700 -0.670 0.000 0.807 209 N N 2.737 121.264 118.700 -0.288 0.000 2.591 209 N HA 0.275 5.000 4.740 -0.025 0.000 0.263 209 N C -2.670 172.882 175.510 0.069 0.000 1.308 209 N CA -1.855 51.172 53.050 -0.038 0.000 0.837 209 N CB 1.967 40.467 38.487 0.022 0.000 1.548 209 N HN 0.016 nan 8.380 nan 0.000 0.493 210 P HA -0.090 nan 4.420 nan 0.000 0.221 210 P C 0.937 178.309 177.300 0.120 0.000 1.150 210 P CA 1.315 64.475 63.100 0.101 0.000 0.800 210 P CB 0.439 32.191 31.700 0.086 0.000 0.787 211 Q N -0.009 119.850 119.800 0.098 0.000 2.020 211 Q HA -0.102 4.224 4.340 -0.025 0.000 0.202 211 Q C 2.347 178.261 176.000 -0.144 0.000 0.982 211 Q CA 1.552 57.360 55.803 0.009 0.000 0.838 211 Q CB -1.329 27.442 28.738 0.055 0.000 0.899 211 Q HN 0.061 nan 8.270 nan 0.000 0.423 212 V N 0.805 120.734 119.914 0.024 0.000 2.343 212 V HA -0.284 3.821 4.120 -0.025 0.000 0.247 212 V C 2.170 178.313 176.094 0.080 0.000 1.051 212 V CA 1.816 64.142 62.300 0.043 0.000 1.036 212 V CB -1.107 30.824 31.823 0.180 0.000 0.654 212 V HN 0.462 nan 8.190 nan 0.000 0.451 213 A N -0.076 122.849 122.820 0.174 0.000 1.930 213 A HA -0.269 4.036 4.320 -0.025 0.000 0.217 213 A C 2.027 179.690 177.584 0.133 0.000 1.175 213 A CA 2.007 54.148 52.037 0.172 0.000 0.627 213 A CB -0.637 18.489 19.000 0.211 0.000 0.815 213 A HN 0.597 nan 8.150 nan 0.000 0.443 214 D N -0.624 119.876 120.400 0.167 0.000 2.117 214 D HA -0.143 4.482 4.640 -0.025 0.000 0.197 214 D C 2.148 178.640 176.300 0.320 0.000 0.987 214 D CA 1.304 55.493 54.000 0.315 0.000 0.829 214 D CB -0.093 40.979 40.800 0.453 0.000 0.961 214 D HN 0.433 nan 8.370 nan 0.000 0.460 215 R N -0.156 120.441 120.500 0.162 0.000 2.091 215 R HA -0.087 4.238 4.340 -0.025 0.000 0.238 215 R C 2.497 179.035 176.300 0.397 0.000 1.136 215 R CA 1.270 57.556 56.100 0.310 0.000 0.959 215 R CB -0.364 30.009 30.300 0.120 0.000 0.856 215 R HN 0.340 nan 8.270 nan 0.000 0.437 216 I N -0.044 120.667 120.570 0.235 0.000 2.252 216 I HA -0.167 3.988 4.170 -0.025 0.000 0.245 216 I C 2.572 178.572 176.117 -0.195 0.000 1.102 216 I CA 1.391 62.739 61.300 0.079 0.000 1.385 216 I CB -0.664 37.370 38.000 0.057 0.000 1.064 216 I HN 0.319 nan 8.210 nan 0.000 0.414 217 G N 0.802 109.315 108.800 -0.477 0.000 2.446 217 G HA2 -0.253 3.692 3.960 -0.025 0.000 0.217 217 G HA3 -0.253 3.692 3.960 -0.025 0.000 0.217 217 G C 1.499 175.703 174.900 -1.160 0.000 1.168 217 G CA 0.640 44.936 45.100 -1.339 0.000 0.771 217 G HN 0.205 nan 8.290 nan 0.000 0.551 218 F N -0.156 119.425 119.950 -0.614 0.000 2.102 218 F HA 0.058 4.570 4.527 -0.024 0.000 0.298 218 F C 2.263 177.716 175.800 -0.578 0.000 1.105 218 F CA 0.957 58.645 58.000 -0.519 0.000 1.239 218 F CB -0.704 38.179 39.000 -0.193 0.000 0.991 218 F HN 0.136 nan 8.300 nan 0.000 0.474 219 F N 1.284 121.079 119.950 -0.258 0.000 2.126 219 F HA -0.193 4.320 4.527 -0.024 0.000 0.299 219 F C 2.436 178.067 175.800 -0.282 0.000 1.096 219 F CA 1.564 59.379 58.000 -0.309 0.000 1.255 219 F CB -0.656 37.837 39.000 -0.846 0.000 0.997 219 F HN -0.181 nan 8.300 nan 0.000 0.479 220 R N -0.270 119.996 120.500 -0.391 0.000 2.073 220 R HA -0.184 4.141 4.340 -0.025 0.000 0.234 220 R C 2.472 178.593 176.300 -0.297 0.000 1.134 220 R CA 1.708 57.566 56.100 -0.404 0.000 0.952 220 R CB -0.498 29.609 30.300 -0.322 0.000 0.850 220 R HN 0.247 nan 8.270 nan 0.000 0.433 221 R N -0.118 120.203 120.500 -0.299 0.000 2.083 221 R HA -0.195 4.130 4.340 -0.025 0.000 0.237 221 R C 1.819 178.126 176.300 0.011 0.000 1.137 221 R CA 1.726 57.730 56.100 -0.160 0.000 0.951 221 R CB -0.214 29.983 30.300 -0.171 0.000 0.851 221 R HN 0.220 nan 8.270 nan 0.000 0.434 222 Y N -0.273 120.025 120.300 -0.003 0.000 2.263 222 Y HA -0.136 4.399 4.550 -0.026 0.000 0.292 222 Y C 2.548 178.417 175.900 -0.051 0.000 1.130 222 Y CA 0.042 58.154 58.100 0.019 0.000 1.179 222 Y CB -0.999 37.527 38.460 0.110 0.000 0.998 222 Y HN 0.173 nan 8.280 nan 0.000 0.532 223 C N -0.182 119.091 119.300 -0.046 0.000 2.425 223 C HA -0.096 4.349 4.460 -0.025 0.000 0.277 223 C C 3.044 177.983 174.990 -0.086 0.000 1.280 223 C CA 1.230 60.154 59.018 -0.157 0.000 1.744 223 C CB -1.531 25.943 27.740 -0.443 0.000 1.989 223 C HN 0.723 nan 8.230 nan 0.000 0.491 224 G N 0.477 109.230 108.800 -0.078 0.000 2.421 224 G HA2 -0.181 3.765 3.960 -0.025 0.000 0.216 224 G HA3 -0.181 3.765 3.960 -0.025 0.000 0.216 224 G C 1.474 176.373 174.900 -0.002 0.000 1.171 224 G CA 0.804 45.877 45.100 -0.044 0.000 0.775 224 G HN 0.532 nan 8.290 nan 0.000 0.543 225 I N 0.099 120.692 120.570 0.039 0.000 2.252 225 I HA -0.073 4.083 4.170 -0.025 0.000 0.245 225 I C 2.513 178.651 176.117 0.035 0.000 1.102 225 I CA 0.701 62.031 61.300 0.049 0.000 1.385 225 I CB -0.079 37.975 38.000 0.091 0.000 1.064 225 I HN 0.103 nan 8.210 nan 0.000 0.414 226 L N 0.283 121.530 121.223 0.041 0.000 2.492 226 L HA 0.103 4.428 4.340 -0.025 0.000 0.223 226 L C 1.324 178.203 176.870 0.016 0.000 1.132 226 L CA 0.586 55.446 54.840 0.034 0.000 0.850 226 L CB -0.307 41.784 42.059 0.054 0.000 0.966 226 L HN 0.476 nan 8.230 nan 0.000 0.454 227 G N 0.869 109.670 108.800 0.000 0.000 2.212 227 G HA2 -0.198 3.747 3.960 -0.025 0.000 0.255 227 G HA3 -0.198 3.747 3.960 -0.025 0.000 0.255 227 G C -0.049 174.842 174.900 -0.015 0.000 1.062 227 G CA 0.244 45.339 45.100 -0.010 0.000 0.815 227 G HN 0.298 nan 8.290 nan 0.000 0.497 228 V N -2.589 117.306 119.914 -0.031 0.000 3.001 228 V HA 1.010 5.115 4.120 -0.025 0.000 0.314 228 V C 0.836 176.885 176.094 -0.075 0.000 1.099 228 V CA -0.377 61.903 62.300 -0.033 0.000 0.989 228 V CB 1.764 33.584 31.823 -0.006 0.000 1.040 228 V HN 1.389 nan 8.190 nan 0.000 0.434 229 G N 0.966 109.732 108.800 -0.056 0.000 2.527 229 G HA2 0.412 4.357 3.960 -0.025 0.000 0.248 229 G HA3 0.412 4.357 3.960 -0.025 0.000 0.248 229 G C 0.929 175.753 174.900 -0.127 0.000 1.231 229 G CA 0.323 45.375 45.100 -0.081 0.000 0.838 229 G HN 1.514 nan 8.290 nan 0.000 0.570 230 T N -1.235 113.200 114.554 -0.199 0.000 3.055 230 T HA 0.370 4.705 4.350 -0.025 0.000 0.265 230 T C 1.504 176.258 174.700 0.090 0.000 1.111 230 T CA 0.978 62.903 62.100 -0.293 0.000 1.118 230 T CB -0.500 68.129 68.868 -0.398 0.000 0.909 230 T HN 2.249 nan 8.240 nan 0.000 0.501 231 G N 1.279 110.117 108.800 0.063 0.000 2.796 231 G HA2 -0.160 3.786 3.960 -0.025 0.000 0.226 231 G HA3 -0.160 3.786 3.960 -0.025 0.000 0.226 231 G C -0.637 174.328 174.900 0.108 0.000 1.381 231 G CA -0.306 44.859 45.100 0.108 0.000 0.867 231 G HN 0.689 nan 8.290 nan 0.000 0.552 232 N N 0.194 118.956 118.700 0.103 0.000 2.823 232 N HA 0.552 5.277 4.740 -0.025 0.000 0.324 232 N C 0.409 175.983 175.510 0.107 0.000 1.336 232 N CA -0.253 52.849 53.050 0.087 0.000 0.861 232 N CB 0.189 38.711 38.487 0.057 0.000 1.157 232 N HN 0.835 nan 8.380 nan 0.000 0.585 233 N N 0.100 118.845 118.700 0.075 0.000 2.714 233 N HA -0.165 4.560 4.740 -0.025 0.000 0.253 233 N C -0.148 175.412 175.510 0.083 0.000 1.024 233 N CA 0.326 53.415 53.050 0.065 0.000 0.726 233 N CB -1.201 37.333 38.487 0.079 0.000 0.908 233 N HN 0.452 nan 8.380 nan 0.000 0.542 234 L N -0.814 120.456 121.223 0.078 0.000 2.270 234 L HA -0.033 4.293 4.340 -0.025 0.000 0.210 234 L C 1.087 177.987 176.870 0.049 0.000 1.104 234 L CA 0.795 55.720 54.840 0.143 0.000 0.804 234 L CB -0.103 42.035 42.059 0.131 0.000 0.937 234 L HN 0.337 nan 8.230 nan 0.000 0.450 235 D N -1.613 118.701 120.400 -0.143 0.000 2.385 235 D HA 0.200 4.825 4.640 -0.025 0.000 0.254 235 D C 0.345 176.464 176.300 -0.301 0.000 1.053 235 D CA -0.720 53.033 54.000 -0.412 0.000 0.992 235 D CB 1.314 41.477 40.800 -1.061 0.000 1.145 235 D HN 0.118 nan 8.370 nan 0.000 0.523 236 c N -0.696 117.715 118.600 -0.315 0.000 2.849 236 c HA 0.401 4.956 4.570 -0.025 0.000 0.271 236 c C 0.944 175.031 174.090 -0.005 0.000 1.519 236 c CA -0.797 55.458 56.329 -0.124 0.000 1.783 236 c CB -1.922 40.545 42.510 -0.072 0.000 2.869 236 c HN 0.559 nan 8.230 nan 0.000 0.527 237 Y N 2.647 122.954 120.300 0.012 0.000 2.256 237 Y HA -0.067 4.467 4.550 -0.026 0.000 0.288 237 Y C 1.684 177.586 175.900 0.004 0.000 1.155 237 Y CA 1.674 59.781 58.100 0.011 0.000 1.203 237 Y CB -0.801 37.668 38.460 0.016 0.000 0.980 237 Y HN 0.518 nan 8.280 nan 0.000 0.530 238 N N -0.865 117.918 118.700 0.139 0.000 2.235 238 N HA 0.100 4.826 4.740 -0.025 0.000 0.231 238 N C -0.626 174.898 175.510 0.023 0.000 1.177 238 N CA -0.087 53.008 53.050 0.075 0.000 0.874 238 N CB 0.384 38.913 38.487 0.070 0.000 1.097 238 N HN 0.235 nan 8.380 nan 0.000 0.518 239 Q N 0.869 120.671 119.800 0.004 0.000 2.278 239 Q HA 0.329 4.655 4.340 -0.025 0.000 0.257 239 Q C -0.276 175.690 176.000 -0.057 0.000 0.928 239 Q CA -0.546 55.229 55.803 -0.047 0.000 0.932 239 Q CB 1.786 30.475 28.738 -0.082 0.000 1.221 239 Q HN 0.135 nan 8.270 nan 0.000 0.434 240 R N 2.909 123.361 120.500 -0.080 0.000 2.570 240 R HA 0.115 4.440 4.340 -0.025 0.000 0.277 240 R C -2.232 173.991 176.300 -0.128 0.000 1.039 240 R CA -1.457 54.596 56.100 -0.077 0.000 1.065 240 R CB -0.315 29.941 30.300 -0.073 0.000 0.964 240 R HN 0.333 nan 8.270 nan 0.000 0.428 241 P HA -0.110 nan 4.420 nan 0.000 0.267 241 P C -0.489 176.775 177.300 -0.061 0.000 1.200 241 P CA 0.247 63.324 63.100 -0.039 0.000 0.772 241 P CB 0.322 32.041 31.700 0.031 0.000 0.855 242 F N 2.119 122.059 119.950 -0.017 0.000 2.629 242 F HA 0.274 4.786 4.527 -0.025 0.000 0.377 242 F C 1.758 177.543 175.800 -0.024 0.000 1.101 242 F CA 2.084 60.069 58.000 -0.025 0.000 1.301 242 F CB -0.777 38.189 39.000 -0.057 0.000 1.062 242 F HN 0.640 nan 8.300 nan 0.000 0.583 243 G N 0.000 108.903 108.800 0.172 0.000 5.446 243 G HA2 0.000 3.945 3.960 -0.025 0.000 0.244 243 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 243 G CA 0.000 45.148 45.100 0.080 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925